%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.02", %%% date = "22 February 2002", %%% time = "19:13:51 MST", %%% filename = "advquantumchem.bib", %%% address = "Center for Scientific Computing %%% University of Utah %%% Department of Mathematics, 322 INSCC %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 585 1640, +1 801 581 4148", %%% URL = "http://www.math.utah.edu/~beebe", %%% checksum = "36991 12739 49682 468728", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org, beebe at ieee.org %%% (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "Advances in Quantum Chemistry; bibliography; %%% BibTeX", %%% supported = "yes", %%% docstring = "This is a COMPLETE bibliography of %%% publications in the book series Advances in %%% Quantum Chemistry (CODEN AQCHA9, ISSN %%% 0065-3276), which is published approximately %%% annually by Academic Press. %%% %%% There were no volumes published in 1966, %%% 1969, 1971, 1976, 1979, 1983, 1984, 1987, and %%% 1993. There were two volumes published in %%% 1981, 1982, 1992, 1997, and 2000, three %%% volumes published in 1999, and four volumes %%% published in 1998. %%% %%% ############################################# %%% ############################################# %%% ## This bibliography is dedicated in fond ## %%% ## memory of, and to, Per-Olov Lowdin: ## %%% ## advisor, alpinist, friend, host, ## %%% ## leader, linear algebraist, mentor, ## %%% ## musician, role model, scientist, ## %%% ## and teacher of a great many of us in ## %%% ## his extended scientific family. ## %%% ############################################# %%% ############################################# %%% %%% At version 1.02, the complete year coverage %%% looked like this: %%% %%% 1964 ( 14) 1977 ( 11) 1990 ( 21) %%% 1965 ( 12) 1978 ( 16) 1991 ( 10) %%% 1966 ( 0) 1979 ( 0) 1992 ( 17) %%% 1967 ( 14) 1980 ( 12) 1993 ( 0) %%% 1968 ( 14) 1981 ( 18) 1994 ( 9) %%% 1969 ( 0) 1982 ( 19) 1995 ( 9) %%% 1970 ( 14) 1983 ( 0) 1996 ( 11) %%% 1971 ( 0) 1984 ( 0) 1997 ( 57) %%% 1972 ( 16) 1985 ( 10) 1998 ( 97) %%% 1973 ( 18) 1986 ( 8) 1999 ( 52) %%% 1974 ( 11) 1987 ( 0) 2000 ( 38) %%% 1975 ( 10) 1988 ( 11) 2001 ( 53) %%% 1976 ( 0) 1989 ( 10) %%% %%% Article: 572 %%% Book: 40 %%% %%% Total entries: 612 %%% %%% Bibliography entries for this series could be %%% treated either as (hardback) journal %%% Article{...} entries, or as %%% InCollection{...} entries. We choose the %%% former here, since that is how the articles %%% are most commonly cited, but we also include %%% Book{...} entries for each of the series %%% volumes. %%% %%% Each volume of the series is assigned a year %%% value, printed prominently on the spine and %%% the title page. Unfortunately, the copyright %%% year sometimes differs from this assigned %%% year, leading to confusion in library %%% catalogs and databases, sigh... In this %%% bibliography, we use the assigned year, %%% rather than the copyright year. The cases %%% where these differ include at least these: %%% %%% ----------------------- %%% Volume Spine Copyright %%% Year Year %%% ----------------------- %%% 31 1998 1999 %%% 36 1999 2000 %%% 37 2000 2001 %%% ----------------------- %%% %%% BibTeX note values for the Book{...} %%% entries record these year discrepancies, %%% which will therefore automatically appear in %%% formatted citation lists in BibTeX output %%% .bbl files. These note values are NOT %%% included in the individual Article{...} %%% entries. %%% %%% Data for this bibliography has been collected %%% from several sources, credited in bibsource %%% values in the BibTeX entries: %%% %%% OCLC ArticleFirst database (ca. 1990--2000) %%% OCLC WorldCat database (ca. 1990--2000) %%% Optical character recognition (OCR) of %%% tables-of-contents pages %%% Science Citation Index database (1980--2000) %%% University of California MELVYL catalog %%% U.S. Library of Congress %%% http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html %%% nhfb-allref.bib (an unreleased bibliography of original papers) %%% %%% There is no coverage of this series in: %%% %%% Compendex database (1970--1999) %%% IEEE INSPEC database (1968--2000) %%% MathSciNet database (1940--2000) %%% Zentralblatt Math database (1931--2000) %%% %%% The University of California MELVYL catalog %%% has been particularly helpful for information %%% about books, and for names, CODEN values, and %%% ISSN values of periodicals; the people of the %%% State of California are gratefully %%% acknowledged for making it available on the %%% Internet. %%% %%% When the electronic sources of data had been %%% exhausted, and numerous holes still remained, %%% with sometimes entire volumes uncovered, %%% photocopies were made of the tables of %%% contents from each of the volumes, and ending %%% page numbers were manually recorded from %%% tedious examination of each volume. %%% %%% This work turned up a serious error in volume %%% 33, where the page numbers in the table of %%% contents are completely wrong from page 291 %%% onward. %%% %%% The photocopies were then scanned and %%% converted to ASCII text with the Xerox %%% Textbridge Professional OCR package on an %%% Apple Macintosh. That data was then manually %%% merged into Article{...} templates, and %%% used to supply full author names (which too %%% many databases reduce to bare initials), %%% ending page numbers (sadly omitted by some %%% major databases), and toc string values. %%% %%% Finally, ending page numbers, accents in %%% personal names, and correct mathematical and %%% chemical markup in title and toc strings, %%% were manually supplied; none of the %%% electronic databases, nor the OCR process, %%% handle such markup correctly. %%% %%% It is likely that a few errors remain from %%% inconsistencies in the volume tables of %%% contents versus the actual articles, most %%% likely in the abbreviation of author first %%% names to initials. It will take some %%% considerable work to manually check these %%% against the published volumes. Page number %%% data should be completely correct: a page gap %%% analysis finds no discrepancies, and an %%% entry-by-entry comparison of page number %%% ranges with the table-of-contents photocopies %%% matches exactly. %%% %%% Here are some statistics for volumes 1..38 %%% (1964--2000): %%% %%% Total arabic entries: 429 %%% Total arabic pages: 13615 %%% Minimum arabic pages: 1 %%% Maximum arabic pages: 184 %%% Average arabic pages/entry: 31.74 %%% %%% Total roman entries: 86 %%% Total roman pages: 179 %%% Minimum roman pages: 1 %%% Maximum roman pages: 5 %%% Average roman pages/entry: 2.08 %%% %%% The longest article (184 pages, 4 authors) is %%% that with BibTeX citation label %%% Vanhove:1989:SSS, and the second longest (148 %%% pages, 1 author) is that with label %%% Lowdin:1965:QGA. %%% %%% There are 11 full articles authored by %%% Per-Olov Lowdin, only two of them with %%% co-authors; they total 556 pages, or an %%% average of 50 pages/article. %%% %%% There are 686 different authors. The article %%% counts of the most frequent authors (of three %%% or more articles, considering only family %%% names) are: %%% %%% 106 Anonymous 5 J{\o}rgensen 4 Morinaga %%% 37 Lowdin 5 Sabin 4 Ogasawara %%% 16 Adachi 5 Uda 4 Paldus %%% 8 Tanaka 4 Bartlett 4 Persson %%% 8 Wilson 4 Bastug 4 Varga %%% 7 Nakamatsu 4 Daudel 3 Anton %%% 6 Mukoyama 4 Ellis 3 Barone %%% 6 Onoe 4 Fricke 3 Basu %%% 6 Sekine 4 Hirata 3 Berthier %%% 5 Carb{\'o} 4 Matsen 3 Besal{\'u} %%% 3 Bishop 3 Mishra 3 Sepp %%% 3 Diercksen 3 Nesbet 3 Smeyers %%% 3 Green 3 Oddershede 3 Wakita %%% 3 Ishii 3 Pullman 3 Yamaguchi %%% 3 Karwowski 3 Ruedenberg 3 {\AA}gren %%% %%% About half of the articles (247) are long %%% reviews, averaging 42 pages, and have their %%% own tables of contents which are reproduced %%% in toc strings in the BibTeX entries below, %%% to enhance keyword searching. Most of these %%% came from the OCR data, although for a few %%% recent volumes, such data was found in some %%% of the electronic databases. %%% %%% Numerous errors in the sources noted above %%% have been corrected. Spelling has been %%% verified with the UNIX spell and GNU ispell %%% programs using the exception dictionary %%% stored in the companion file with extension %%% .sok. %%% %%% BibTeX citation tags are uniformly chosen %%% as name:year:abbrev, where name is the %%% family name of the first author or editor, %%% year is a 4-digit number, and abbrev is a %%% 3-letter condensation of important title %%% words. Citation tags were automatically %%% generated by software developed for the %%% BibNet Project. %%% %%% In this bibliography, entries are sorted in %%% publication order within each journal, %%% using bibsort -byvolume. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ==================================================================== @Preamble{ "\hyphenation{ Ada-chi atom-ic Bar-one Ber-nard Ber-thier bor-ane bor-anes cat-ion cat-ions Chri-sta Cos-si HB-XY-BH Hen-ry di-bro-mo Do-min-go Froe-lich Gra-bo Gra-bow-ski graph-ite Grein-er Guenz-burg-er Gus-tavs-son I-ma-na-ga Je-zi-or-ski Ju-lia Ka-zu-chi-ka Ku-ri-sa-ki Kwi-at-kow-ski Ma-sa-te-ru Ma-sa-yu-ki Martens-son Mc-Will-iams meth-od Mich-ael Mik-kel-sen Mo-szyn-ski Mu-ko-ya-ma Na-ka-ma-tsu Pas-qua-le Po-shu-sta pro-per pseu-do-po-tent-ials Rus-so Schae-fer Sou-rav Ste-ven Ta-chi-ba-na Ta-ke-shi Tsu-to-mu }" # "\ifx \k \undefined \let \k = \c \fi" } %%---------------------------------------------------------------------- %% Acknowledgement abbreviations: @String{ack-nhfb = "Nelson H. F. Beebe, Center for Scientific Computing, University of Utah, Department of Mathematics, 322 INSCC, 155 S 1400 E RM 233, Salt Lake City, UT 84112-0090, USA, Tel: +1 801 581 5254, FAX: +1 801 585 1640, +1 801 581 4148, e-mail: \path|beebe@math.utah.edu|, \path|beebe@acm.org|, \path|beebe@computer.org|, \path|beebe@ieee.org| (Internet), URL: \path|http://www.math.utah.edu/~beebe/|"} %%---------------------------------------------------------------------- %% Journal abbreviations: @String{j-ADV-QUANTUM-CHEM = "Advances in quantum chemistry"} %%---------------------------------------------------------------------- %% Publisher abbreviations: @String{pub-AP = "Academic Press Inc."} @String{pub-AP:adr = "New York, USA"} %%---------------------------------------------------------------------- %% Bibliography entries, in ascending year order, alphabetical by %% citation label within each (e.g., with "bibsort -byyear"): @Article{Anonymous:1964:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "v--vi", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1964:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "vii--viii", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:02:12 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Hylleraas:1964:STE, author = "Egil A. Hylleraas", title = "The {Schr{\"o}dinger} Two-Electron Atomic Problem", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "1--33", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. The Early States of the Helium Problem 2;\\ III. Advanced Methods in the Theory of Two-Electron Systems 15;\\ References 33", } @Article{Slater:1964:EBC, author = "J. C. Slater", title = "Energy Band Calculations by the {Augmented Plane Wave} Method", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "35--58", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. The Method and Its Development 35;\\ II. The Accuracy of the Method, and Comparison with Other Methods 38;\\ III. The Determination of the Potential 41;\\ IV. Results of Augmented Plane Wave (APW) Calculations 45;\\ References 57", } @Article{Matsen:1964:SFQ, author = "F. A. Matsen", title = "Spin-Free Quantum Chemistry", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "59--114", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 60;\\ II. The Concept of Chemical Structure 61;\\ III. The Spin-Free Formulation of Quantum Chemistry 75;\\ IV. Finite Group Algebras and Quantum Mechanics 89;\\ V. The Permutation Algebra 95;\\ VI. The Conventional Formulation 106;\\ References 113", } @Article{Daudel:1964:BMM, author = "R. Daudel", title = "On the Basis of the Main Methods of Calculating Molecular Electronic Wave Functions", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "115--143", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:02:24 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Some Mathematical Requirements 115;\\ II. Physical Aspects of the Problem 119;\\ III. Orbitals and Biorbitals (or Geminals) 126;\\ IV. Concluding Remarks 141;\\ References 143", } @Article{Basu:1964:TSE, author = "Sadhan Basu", title = "Theory of Solvent Effects on Molecular Electronic Spectra", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "145--169", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:02:31 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 145;\\ II. Perturbation Theory for Solvent-Solute Interaction 147;\\ III. Onsager Model for Solvent-Solute Systems 149;\\ IV. Reduction of the Perturbation Energy Expression 151;\\ V. General Discussion of Solvent Effect in Nonpolar Solvent 157;\\ VI. Experimental Verification 162;\\ VII. Solvent Shift in Mixed Solvents 162;\\ VIII. Solvent Shift in Polar Solvents 163;\\ IX. Solvent Effect on Emission Spectra 163;\\ X. Solvent Shift and Excited State Dipole Moment 164;\\ XI. Solvent Effect on the Intensity of the Absorption Band 165;\\ XII. Concluding Remarks 167;\\ References 169", } @Article{Lykos:1964:PEA, author = "Peter G. Lykos", title = "The Pi-Electron Approximation", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "171--201", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 171;\\ II. Quantum Mechanical Foundation 173;\\ III. Semiempirical Theory: The Over-all Structure 180;\\ IV. Semiempirical Theory: The Parameters 185;\\ V. Areas of Application, Old and New 190;\\ VI. Conclusion 197;\\ References 199", } @Article{IHaya:1964:RDG, author = "Y. I'Haya", title = "Recent Developments in the Generalized {H{\"u}ckel} Method", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "203--240", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 203;\\ II. Outline of the Generalized H{\"u}ckel Method 204;\\ III. General Criticisms and Some Improvements on the Generalized H{\"u}ckel Method 207;\\ IV. Ethylene as a Two-Electron Problem 212;\\ V. Ethylene as a Four-Electron Problem 222;\\ VI. Two-Center Electronic Repulsion Integrals 233;\\ VII. Further Applications to Larger Molecules 235;\\ VIII. Concluding Remarks 237;\\ References 239", } @Article{Hall:1964:ACA, author = "G. G. Hall", title = "Accuracy of Calculated Atomic and Molecular Properties", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "241--254", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 241;\\ II. The Double Perturbation Expansion 242;\\ III. The F-Function Technique 245;\\ IV. The First-Order Density Matrix 247;\\ V. Stable Wave Functions 249;\\ VI. Some Illustrative Results 251;\\ VII. Conclusions 253;\\ References 254", } @Article{Hirschfelder:1964:RDP, author = "J. O. Hirschfelder and W. Byers Brown and S. Epstein", title = "Recent Developments in Perturbation Theory", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "255--374", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Tue Jan 09 17:01:39 2001", bibsource = "nhfb-allref.bib", acknowledgement = ack-nhfb, toc = "I. Introduction 256;\\ II. Rayleigh-Schr{\"o}dinger Perturbation Theory for a Nondegenerate State 265;\\ III. Solution of Perturbation Equations 269;\\ IV. Expectation Values and Double Perturbation Theory 284;\\ V. General Connections between Perturbation Theory and the Variational Principle 298;\\ VI. The FOPIM (First-Order Perturbation Iteration Method) and FOP-VIM (First Order Perturbation-Variation Iterative Method) Fast-Converging Iteration Procedures 307;\\ VII. Degenerate or Almost Degenerate Energy Level Perturbations 312;\\ VIII. Off-Diagonal Matrix Elements 315;\\ IX. Time-Dependent Perturbation Theory 319;\\ X. Sum Rules and the Calculation of Sums 325;\\ XI. Applications 341;\\ XII. Existence and Convergence of the Perturbation Series (by Theodore W. Palmer) 349;\\ References 369", } @Article{Anonymous:1964:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "375--381", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:02:38 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1964:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "1", pages = "382--385", year = "1964", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:00 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1965:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "v--vi", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1965:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "vii--viii", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:02:58 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Boys:1965:QCW, author = "S. F. Boys and P. Rajagopal", title = "Quantum Calculations, Which are Accumulative in Accuracy, Unrestricted in Expansion Functions, and Economical in Computation", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "1--24", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. The Use of Complete Systems of Functions 3;\\ III. Accumulative Accuracy 5;\\ IV. The Time Factor in Computation 9;\\ V. The Expansion of Many-Center Functions in Terms of Single-Center Functions 11;\\ VI. A Practical Polar Grid for Integration around a Single Center 13;\\ VII. A Treatment of the 11r12 Singularity 15;\\ VIII. Some Results of Numerical Integration Calculations 17;\\ IX. Discussion 22;\\ References 24", } @Article{Fischer-Hjalmars:1965:ZDO, author = "Inga Fischer-Hjalmars", title = "Zero Differential Overlap in $\pi$-Electron Theories", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "25--46", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction and Summary 25;\\ II. Basis of Zero Differential Overlap 27;\\ III. The H{\"u}ckel Method 39;\\ IV. Concluding Remarks 43;\\ References 45", } @Article{Blinder:1965:TAH, author = "S. M. Blinder", title = "Theory of Atomic Hyperfine Structure", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "47--91", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 47;\\ II. Relativistic Theory of the Electron 49;\\ III. The Hamiltonian for Hyperfine Interactions 55;\\ IV. Hyperfine Structure of One-Electron Atoms 62;\\ V. Hyperfine Structure of Complex Atoms and Ions 69;\\ References 87", } @Article{McWeeny:1965:TPC, author = "R. McWeeny and E. Steiner", title = "The Theory of Pair-Correlated Wave Functions", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "93--117", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 93;\\ II. The Pair-Sea Formation 95;\\ III. The Calculation of $\Psi_0$: SCF-HF Method 102;\\ IV. Perturbation Variation Method 105;\\ V. The General First-Order Wave Function 110;\\ VI. Summary and Discussion 115;\\ References 117", } @Article{Jansen:1965:QCC, author = "Laurens Jansen", title = "Quantum Chemistry and Crystal Physics, Stability of Crystals of Rare Gas Atoms and Alkali Halides in Terms of Three-Atom and Three-Ion Exchange Interactions", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "119--194", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Background of the Stability Problems 119;\\ II. Possible Many-Atom and Many-Ion Interactions in Crystals 137;\\ III. Stability of Rare Gas and Alkali Halide Crystals in Terms of Three-Body Interactions 149;\\ IV. Discussion of Results and Concluding Remarks 190;\\ References 192", } @Article{Jehle:1965:CFI, author = "Herbert Jehle", title = "Charge Fluctuation Interactions in Molecular Biophysics", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "195--212", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 195;\\ H. Free Energy of Interaction 196;\\ III. Interactions between Two Molecules Held at Given Temperature 198;\\ IV. Participation of the Surrounding Aqueous Medium in the Interaction between Molecules 204;\\ V. Charge Fluctuations and Apolar Bonding 205;\\ VI. Charge Fluctuation Interactions and Biological Specificity 206;\\ References 209", } @Article{Lowdin:1965:QGA, author = "Per-Olov L{\"o}wdin", title = "Quantum Genetics and the Aperiodic Solid. {Some} Aspects of the Biological Problems of Heredity, Mutations, Aging and Tumors in View of the Quantum Theory of the {DNA} Molecule", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "213--360", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html; OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 216;\\ II. Historical Development of the Theory of the Hereditary Mechanism 222;\\ III. Stereostructure of DNA and the Connection with Its Biological Functioning 233;\\ IV. Properties of the Hydrogen Bond 248;\\ V. Quantum Theory of DNA 286;\\ VI. Some Remarks on the Replication of DNA, the Formation of RNA, and the Coding Problem 308;\\ VII. Problem of Mutations 333;\\ VIII. Problem of Aging 339;\\ IX. Some Aspects on the Connection between the DNA Structure and the Development of Tumors and Cancer 341;\\ X. Discussion 348;\\ References 351", } @Article{Anonymous:1965:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "361--368", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:01:55 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1965:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "2", pages = "369--372", year = "1965", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:14 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1967:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "v--vi", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1967:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "vii--vii", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1967:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "xiii--xvi", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:18 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Nesbet:1967:AHF, author = "R. K. Nesbet", title = "Approximate {Hartree-Fock} Calculations on Small Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "1--24", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 24;\\ II. Computational Technique 3;\\ III. Diatomic Molecules 9;\\ IV. Polyatomic Molecules 18;\\ V. Discussion 21;\\ References 22", } @Article{Bishop:1967:SCM, author = "David M. Bishop", title = "Single-Center Molecular Wave Functions", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "25--59", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 25;\\ II. Method of Calculation 28;\\ III. Simple Wave Functions 32;\\ IV. Complex Wave Functions 37;\\ V. General Remarks 48;\\ General References 56;\\ References 57", } @Article{Harris:1967:MOT, author = "Frank E. Harris", title = "Molecular Orbital Theory", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "61--127", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 61;\\ II. Spin and Antisymmetry 63;\\ III. Orbital Theories 74;\\ IV. Single-Configuration Methods 101;\\ APPENDIX A. Orthogonalization Procedures 116;\\ APPENDIX B. Coefficients for Spin Projections 119;\\ References 126", } @Article{Margenau:1967:NIF, author = "H. Margenau and J. Stamper", title = "Nonadditivity of Intermolecular Forces", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "129--160", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 129;\\ II. Long-Range Forces 129;\\ III. Short-Range, Three-Body Forces 139;\\ IV. Short-Range, Four-Body Forces 149;\\ V. Conclusions 159;\\ References 159", } @Article{Daudel:1967:QTC, author = "R. Daudel", title = "Quantum Theory of Chemical Reactivity", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "161--208", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. General Introduction 161;\\ II. Basis of the Theory 162;\\ III. Equilibrium Constants 178;\\ IV. Rate Constants 191;\\ V. General Conclusion 205;\\ References 205", } @Article{Bratoz:1967:ETH, author = "S. Brato{\v{z}}", title = "Electronic Theories of Hydrogen Bonding", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "209--237", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 209;\\ II. Phenomenology of Hydrogen Bonding 210;\\ III. Classical Theories 212;\\ IV. Quantum Theories; Ground State 215;\\ V. Quantum Theories; Excited State 231;\\ References 235", } @Article{Ohno:1967:MOC, author = "Kimio Ohno", title = "Molecular Orbital Calculations of $\pi$ Electron Systems", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "239--322", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 240;\\ II. The Method of Antisymmetrized Product of Molecular Orbitals in LCAO Approximation, Including Configuration Interaction (ASP MO LCAO CI Method) 241;\\ III. Semiempirical Theory of Pariser, Parr, and Pople 282;\\ IV. Simple Molecular Orbital Theory 298;\\ V. The Validity of the $\sigma$--$\pi$ Separation 316;\\ References 318", } @Article{Lowdin:1967:QTT, author = "Per-Olov L{\"o}wdin", title = "Quantum Theory of Time-Dependent Phenomena Treated by the Evolution Operator Technique", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "323--381", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html; OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 324;\\ II. Coordinate Space and Momentum Space; Phase Problem in Quantum Mechanics 332;\\ III. Schr{\"o}dinger Equation 340;\\ IV. Schr{\"o}dinger Equation for Particles in Electromagnetic Field 347;\\ V. Evolution Operator 355;\\ VI. Reformulation of Quantum Theory 361;\\ VII. Transition Probabilities 363;\\ VIII. Time-Dependent Perturbation Theory 371;\\ IX. Discussion 378;\\ APPENDIX. Evaluation of Certain Integrals 379;\\ References 381", } @Article{Anonymous:1967:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "383--388", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:27 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1967:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "3", pages = "389--392", year = "1967", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:31 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1968:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "v--vi", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1968:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "vii--viii", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Tue Jan 09 17:02:19 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1968:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "xiii--xiv", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Tue Jan 09 17:02:18 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lengyel:1968:FAQ, author = "Bela A. Lengyel", title = "Functional Analysis for Quantum Theorists", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "1--82", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. The Basic Structure of Hubert Space 3;\\ II. Bounded Linear Operators 17;\\ III. Spectral Theory of Bounded Self-Adjoint Operators 28;\\ IV. Spectral Theory of Unbounded Linear Operators 44;\\ V. Unitary Operators. Equivalence of Operators 64;\\ VI. Resolvent and Spectrum 74;\\ References 82", } @Article{Coleman:1968:SGM, author = "A. J. Coleman", title = "The Symmetric Group Made Easy", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "83--108", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 83;\\ II. Young Diagram 84;\\ III. Young Tableaux 90;\\ IV. Characters 97;\\ V. Schur's Theorem and Spin Functions 101;\\ References 108", } @Article{Kobe:1968:FTA, author = "Donald H. Kobe", title = "Field Theoretic Approach to Atomic Helium", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "109--140", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 109;\\ II. Application to Atomic Hydrogen 111;\\ III. The Second Quantized Helium System 115;\\ IV. Green's Function 116;\\ V. Single-Particle Green's Function Equation of Motion 119;\\ VI. Two-Particle Green's Function Equation for the Triplet State 121;\\ VII. The Approximate Equation for the One-Particle Green's Function for the Triplet State 124;\\ VIII. Factorization of the Two-Particle Green's Function 127;\\ IX. Comparison with Hartree-Fock Theory 128;\\ X. Triplet State Energies 129;\\ XI. Factorization of the Two-Particle Green's Function for the Singlet State 132;\\ XII. The Approximate Equation for the Single-Particle Propagator for the Singlet State 134;\\ XIII. Singlet State Energies 136;\\ XIV. Conclusion 138;\\ References 140", } @Article{Bieniewski:1968:AIC, author = "T. M. Bieniewski and T. K. Krueger and S. J. Czyzak", title = "Atomic Intensities: {A} Comparison of Theoretical and Experimental $f$-Values for {Zn I}, {Cd I}, and {Hg I}", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "141--152", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 141;\\ II. Apparatus and Experimental Procedures 142;\\ III. Theoretical Considerations 146;\\ IV. Discussion 148;\\ References 151", } @Article{Goodman:1968:PST, author = "Lionel Goodman and Bernard J. Laurenzi", title = "Probability of Singlet-Triplet Transitions", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "153--169", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "Introduction 153;\\ I. Transition Probabilities 154;\\ II. Relativistic $N$-Particle Equation 154;\\ III. Nonrelativistic Transition Probabilities 159;\\ IV. Sources of Intensity in $S$--$T$ Transitions 160;\\ V. Two-Electron Spin-Orbit Coupling 165;\\ References 168", } @Article{Dahl:1968:MOT, author = "J. P. Dahl and C. J. Ballhausen", title = "Molecular Orbital Theories of Inorganic Complexes", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "170--226", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 170;\\ II. General Considerations 172;\\ III. Semiempirical MO Theories 178;\\ IV. Semiquantitative MO Theories 181;\\ V. Zero Differential Overlap Approximations 203;\\ VI. The Permanganate Ion 214;\\ VII. Summary 223;\\ References 224", } @Article{Kotani:1968:PPE, author = "Masao Kotani", title = "Paramagnetic Properties and Electronic Structure of Iron in Heme Proteins", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "227--266", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction and Early Measurements 227;\\ II. Electronic Structure of Ferric and Ferrous Ions. Ligand Field Theory 240;\\ III. Theoretical Studies and Some Recent Experiments 252;\\ References 266", } @Article{Pullman:1968:AES, author = "Alberte Pullman and Bernard Pullman", title = "Aspects of the Electronic Structure of the Purine and Pyrimidine Bases of the Nucleic Acids and of Their Interactions", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "267--325", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 267;\\ II. Refined Molecular Orbital Calculations on the Purine and Pyrimidine Components of the Nucleic Acids 270;\\ III. Purine-Pyrimidine Interactions 298;\\ References 321", } @Article{Anonymous:1968:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "327--331", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:43 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1968:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "4", pages = "332--334", year = "1968", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:47 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1970:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "ix--x", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1970:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "xi--xii", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1970:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "xiii--xv", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:03:56 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Daudel:1970:CPV, author = "R. Daudel", title = "Some Aspects of the Quantum Theory of Photochemical Reactivity of Organic Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "1--26", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. General Introduction 1;\\ II. Brief Summary concerning the Calculations of Equilibrium Constants for Molecules in Their Ground State 2;\\ III. Base Strength of Conjugated Molecules in Their Electronic Excited States 3;\\ IV. Brief Summary concerning the Calculation of Rate Constants for Molecules in Their Ground State 8;\\ V. Rate of Photochemical Reaction 10;\\ VI. General Conclusions 24;\\ References 24", } @Article{Feinberg:1970:OBA, author = "M. J. Feinberg and Klaus Ruedenberg and Ernest L. Mehler", title = "The Origin of Binding and Antibinding in the Hydrogen Molecule-Ion", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "27--98", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 28;\\ II. Premises 28;\\ III. Wave Functions and Densities in the Ground State 37;\\ IV. The Origin of Binding in the Ground State 41;\\ V. Orbital Analysis of the Ground State 56;\\ VI. Orbital Analysis of the Antibinding State 73;\\ VII. Dependence upon the Internuclear Distance 80;\\ VIII. Conclusion 94;\\ Appendix A 94;\\ Appendix B 97;\\ References 98", } @Article{Kolos:1970:AAA, author = "W{\l}odzimierz Ko{\l}os", title = "Adiabatic Approximation and Its Accuracy", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "99--133", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 99;\\ II. Separation of Electronic and Nuclear Motion 100;\\ III. Limiting Values of the Adiabatic Corrections 107;\\ IV. Refinements of the Adiabatic Approximation 110;\\ V. Accuracy of the Adiabatic Approximation 115;\\ References 131", } @Article{Nikitin:1970:TNT, author = "E. B. Nikitin", title = "The Theory of Nonadiabatic Transitions: Recent Development with Exponential Models", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "135--184", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. An Exponential Model of Nonadiabatic Coupling of Two Electronic States 135;\\ II. Semiclassical Description of Nonadiabatic Coupling in the Constant Velocity Approximation 139;\\ III. General Formula for the Transition Probability and the Analytical Behavior of the Adiabatic Term Splitting 145;\\ IV. Effect of the Turning Point 149;\\ V. Quantum Corrections to the Semiclassical Formula 155;\\ VI. Mean Transition Probability, Cross Section, and Rate Constant for a Nonadiabatic Process 161;\\ VII. Extensions of the Exponential Model to Nonexponential Interactions 169;\\ VIII. Application of Exponential Models to Elementary Processes 181;\\ Notation 182;\\ References 182", } @Article{Lowdin:1970:NP, author = "Per-Olov L{\"o}wdin", title = "On the Nonorthogonality Problem", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "185--199", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:04:04 2000", bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html; OCR scan conversion", note = "Contribution to {Professor Ivar Waller}'s 70-Year Anniversary Volume.", acknowledgement = ack-nhfb, toc = "I. Introduction 185;\\ II. Orthonormalization Procedures 187;\\ III. Further Aspects on the Nonorthogonality Problem 195;\\ IV. Calculations of Cohesive and Elastic Properties of the Alkali Halides 196;\\ References 198", } @Article{Bingel:1970:SPR, author = "W. A. Bingel and W. Kutzelnigg", title = "Symmetry Properties of Reduced Density Matrices and Natural $p$-States", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "201--218", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 201;\\ II. Symmetry Properties of Transition Density Matrices 202;\\ III. Symmetry Properties of p-Densities 203;\\ IV. The First-Order Transition Density Matrices 207;\\ V. The Second-Order Transition Density Matrices 208;\\ VI. Symmetry Properties of the Natural $p$-States 209;\\ VII. Symmetry Properties of the NSO's and the NO's 210;\\ VIII. Symmetry Properties of the NSG's and the NG's 213;\\ IX. Symmetry of the NO's and ``Natural Expansion'' of the Wave Functions 215;\\ X. Degeneracies of the Eigenvalues of $D^p$ due to Symmetry 217;\\ References 218", } @Article{Klein:1970:SAS, author = "D. J. Klein and C. H. Carlisle and F. A. Matsen", title = "Symmetry Adaptation to Sequences of Finite Groups", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "219--260", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. General Introduction 219;\\ II. Theoretical Introduction 221;\\ III. Review of Wedderburn's Construction of a Matric Basis 225;\\ IV. Construction of the Sequence Adapted Matric Basis 227;\\ V. Properties of the Sequence Adapted Matric Basis 229;\\ VI. Canonical Subgroups 231;\\ VII. Induction, Subduction, and the Frobenius Reciprocity Theorem 233;\\ VIII. Semidirect Products 234;\\ IX. Unitary Transformation of an Irreducible Representation 237;\\ X. Application to the Symmetric Group 239;\\ XI. Chains of Subgroups 240;\\ XII. Examples from the Symmetric Group 241;\\ XIII. Local Permutational Symmetry and Chemical Structure 246;\\ XIV. Local Permutational Symmetry in Perturbation Theories for ``Exchange'' Energies 250;\\ XV. Magnetism and Local Permutational Symmetry 256;\\ XVI. Summary and Conclusion 257;\\ References 258", } @Article{Wahl:1970:MOV, author = "Arnold C. Wahl and G. Das", title = "The Method of Optimized Valence Configurations: {A} Reasonable Application of The Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "261--296", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 261;\\ II. The OVC Method 266;\\ III. Discussion 291;\\ References 294", } @Article{Anonymous:1970:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "297--301", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1970:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "5", pages = "302--303", year = "1970", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Sat Dec 30 14:22:43 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1972:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "ix--x", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1972:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "xi--xi", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1972:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "xii--xvi", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:04:14 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Slater:1972:SEC, author = "John C. Slater", title = "Statistical Exchange-Correlation in the Self-Consistent Field", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "1--92", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. The Derivation of the X$\alpha$ Self-Consistent Method by Variations 1;\\ II. Common Misconceptions Regarding the Statistical Exchange-Correlation 6;\\ III. Specific Advantages of the X$\alpha$ Method. Total Energy and Value of $\alpha$ 10;\\ IV. The X$\alpha$ Method and the Fermi Statistics 12;\\ V. The Hyper-Hartree-Fock Method 15;\\ VI. Comparison of the X$\alpha$ and HHF Methods 19;\\ VII. Energy of an Atom as a Function of Occupation Numbers 21;\\ VIII. Computation of Unrelaxed Second Derivatives by the X$\alpha$ and HHF Methods 26;\\ IX. Optical Absorption and the Transition State 30;\\ X. Band Absorption versus Localized Absorption in Crystals 32;\\ XI. The X$\alpha$ Method and Magnetic Problems 37;\\ Key to the References 42;\\ References 48", } @Article{Aslangul:1972:ALE, author = "Claude Aslangul and Raymond Constanciel and Raymond Daudel and Philemon Kottis", title = "Aspects of the Localizability of Electrons in Atoms and Molecules: Loge Theory and Related Methods", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "93--141", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "Introduction 94;\\ I. Origin of the Concept of Loge 95;\\ H. Rigorous Definition of the Best Partition into Loges. Simple Applications 98;\\ III. From a Wave Function to the Corresponding Best Division into Loges 105;\\ IV. Using a Division into Loges as a Starting Point to Calculate Elaborate Wave Functions 115;\\ V. Applications 124;\\ VI. Localized Excitons and Loges in Large Molecules or in Molecular Aggregates 129;\\ References 139", } @Article{Caldwell:1972:MCD, author = "Dennis J. Caldwell and Henry Eyring", title = "Magnetic Circular Dichroism and Diamagnetic Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "143--158", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Tue Jan 09 17:02:47 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, annote = "This article did not have its own table of contents.", } @Article{Basu:1972:CEO, author = "Sadhan Basu and Purnendranath Sen", title = "Collective Electron Oscillation in Pi-Electron Systems", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "159--175", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 159;\\ II. Tomonaga Gas Model 160;\\ III. Collective Oscillation in Pi-Electron System in Aromatic Hydrocarbons 166;\\ IV. Collective Oscillation in Linear Conjugated Molecules 168;\\ V. Collective Oscillation and Configuration Interaction 170;\\ VI. One-Dimensional Collective Oscillation and Plasma Oscillation 171;\\ VII. Concluding Remarks 174;\\ References 175", } @Article{Fujimoto:1972:MOT, author = "Hiroshi Fujimoto and Kenichi Fukui", title = "Molecular Orbital Theory of Chemical Reactions", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "177--201", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 177;\\ II. Chemical Interaction Energy between Two Systems 178;\\ III. Charge-Transfer Interaction in Chemical Reactions 184;\\ IV. Charge-Transfer Interaction and Molecular Deformation 186;\\ V. Charge-Transfer Interaction and Orientation 189;\\ VI. Intramolecular Reactions 197;\\ VII. Charge-Transfer Interaction and Bond Interchange 198;\\ References 200", } @Article{Linder:1972:UTV, author = "Bruno Linder and David A. Rabenold", title = "Unified Treatment of {van der Waals} Forces between Two Molecules of Arbitrary Sizes and Electron Delocalizations", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "203--233", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 203;\\ II. Generalized Susceptibility Theory 205;\\ III. The Free Energy of Interaction 211;\\ IV. The Dipolar Approximation 221;\\ V. Relation to Other Theories 224;\\ VI. Harmonic Oscillators 229;\\ VII. Summary and Conclusions 231;\\ References 233", } @Article{Davidson:1972:NO, author = "Ernest R. Davidson", title = "Natural Orbitals", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "235--266", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 235;\\ II. General Properties 235;\\ III. Two-Electron Wave Functions 244;\\ IV. Few-Electron Wave Functions 258;\\ References 263", } @Article{Ruedenberg:1972:MED, author = "Klaus Ruedenberg and Ronald D. Poshusta", title = "Matrix Elements and Density Matrices for Many-Electron Spin Eigenstates Built from Orthonormal Orbitals", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "267--298", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 268;\\ II. $N$-Electron Basis Functions 270;\\ III. Matrix Elements for $p$-Electron Operator 274;\\ IV. Matrix Elements for Special Cases 287;\\ V. Density Matrices 291;\\ VI. Special Density Matrices 295;\\ References 297", } @Article{Weinhold:1972:ULB, author = "F. Weinhold", title = "Upper and Lower Bounds to Quantum-Mechanical Properties", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "299--331", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 299;\\ II. Currently Available Procedures 335;\\ III. Upper and Lower Bounds to Properties 311;\\ IV. Conclusion 327;\\ References 328", } @Article{Christoffersen:1972:ICL, author = "Ralph E. Christoffersen", title = "{{\em Ab Initio}} Calculations on Large Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "333--393", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 333;\\ II. Currently Available Procedures 335;\\ III. Molecular Fragment Approach 360;\\ IV. Discussion 389;\\ Glossary 390;\\ References 391", } @Article{Anonymous:1972:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "395--408", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1972:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "6", pages = "409--413", year = "1972", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1973:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "ix--x", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Sat Dec 30 10:22:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1973:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "xi--xii", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Sat Dec 30 10:22:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1973:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "xiii--xvi", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 11:57:41 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Steinborn:1973:RTR, author = "E. O. Steinborn and K. Ruedenberg", title = "Rotation and Translation of Regular and Irregular Solid Spherical Harmonics", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "1--81", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 2;\\ II. Solid Spherical Harmonics 8;\\ III. Transformation of Spherical Harmonics under Rotations 27;\\ IV. Transformation of Solid Spherical Harmonics under Translation 46;\\ Appendix: List of Some Notations 77;\\ References 79", } @Article{Steinborn:1973:MIB, author = "B. O. Steinborn", title = "Molecular Integrals between Real and between Complex Atomic Orbitals", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "83--112", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 83;\\ II. Integrals between Real MO's Represented by Integrals between Complex AO's 85;\\ III. Integrals between Real MO's Represented by Integrals between Real AO's 98;\\ IV. Integrals between Real MO's Represented by Integrals between Real and Imaginary Parts of Complex Charge Distributions 104;\\ V. Overlap Integrals between Real MO's 108;\\ References 112", } @Article{Gallup:1973:SGC, author = "G. A. Gallup", title = "The Symmetric Groups and Calculation of Energies of $n$-Electron Systems in Pure Spin States", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "113--141", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Sat Dec 30 14:22:53 2000", bibsource = "nhfb-allref.bib", acknowledgement = ack-nhfb, toc = "I. Introduction 113;\\ II. Representations of $S_n$ Young Operators, and the Variational Problem 115;\\ III. Mathematical Properties of $\Theta N^\alpha P^\alpha N^\alpha \phi$ 126;\\ IV. Symmetric Adaptation of Spin Functions 134;\\ V. The Complete Antisymmetric Space-Spin Wave Function 136;\\ VI. Conclusion 139;\\ References 140", } @Article{Johnson:1973:SWT, author = "Keith H. Johnson", title = "Scattered-Wave Theory of the Chemical Bond", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "143--185", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I Introduction 143;\\ II. The SCF-X$\alpha$ Scattered-Wave Method 146;\\ III. Application to Polyatomic Molecules 159;\\ IV. Applications to Deep-Level Impurities in Semiconductors 173;\\ V. Applications to Metal Bonding in Enzymes and Proteins 176;\\ VI. Discussion 179;\\ Appendix: Derivation of Scattered-Wave Expansion Theorems 180;\\ References 183", } @Article{Huzinaga:1973:POH, author = "Sigeru Huzinaga and Denis McWilliams and Antonio A. Cantu", title = "Projection Operators in {Hartree-Fock} Theory", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "187--220", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "nhfb-allref.bib", acknowledgement = ack-nhfb, toc = "I Introduction 187;\\ II. The Properties of Virtual Orbitals 189;\\ III. Mathematical Background 199;\\ IV. Theory of Separability of Many-Electron Systems 204;\\ V. Concluding Remarks 217;\\ Appendix 218;\\ References 220", } @Article{Green:1973:AIP, author = "A. E. S. Green", title = "An Analytic Independent Particle Model for Atoms. {I}. {Initial} Studies", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "221--262", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 221;\\ II. Analytic Representations of the Thomas--Fermi Potential 223;\\ III. The Phenomenological Model of GSZ 226;\\ IV. The Relativistic IPM Model 231;\\ V. The Thomas--Fermi--Dirac Energy Functional Model 234;\\ VI. Electron--Atom Elastic Scattering 241;\\ VII. Electron Impact Excitation Cross Sections 244;\\ VIII. Distorted Wave Calculation of Excitation Cross Sections 252;\\ IX. Summary, Discussion, and Conclusions 259;\\ References 261", } @Article{Bass:1973:AIP, author = "J. N. Bass and A. E. S. Green and J. H. Wood", title = "An Analytic Independent Particle Model for Atoms. {II}. {Modified} {Hartree-Fock} Calculations for Atoms", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "263--275", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 277;\\ II. Formulation of Variational Problems 264;\\ III. Calculational Procedures 265;\\ IV. Results and Discussion 266;\\ V. The Statistical Exchange Energy 273;\\ VI. Conclusions 274;\\ References 275", } @Article{Berg:1973:AIP, author = "R. A. Berg and A. E. S. Green", title = "An Analytic Independent Particle Model for Atoms. {III}. {Ionization} of Rare Gas Atoms by Electrons in the {Born} Approximation", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "277--288", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 277;\\ II. GOS Formalism for Ionization 278;\\ III. Calculational Results 279;\\ IV. Illustrative Results 282;\\ V. Cross Sections 284;\\ VI. Conclusion and Discussion 287;\\ References 287", } @Article{Amos:1973:DMP, author = "A. T. Amos and B. L. Burrows", title = "Dipole Moments and Polarizabilities", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "289--313", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 289;\\ II. Solvent--Solute Interactions 290;\\ III. The Reaction-Field Method 292;\\ IV. Abe's Theory 297;\\ V. The Dispersion Term 301;\\ VI. Some Applications 303;\\ Appendix 1 308;\\ Appendix 2 309;\\ Appendix 3 311;\\ References 312", } @Article{Hurley:1973:THF, author = "A. C. Hurley", title = "Thermochemistry in the {Hartree-Fock} Approximation", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "315--334", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 315;\\ II. Hartree-Fock Total Energies to Near Chemical Accuracy 316;\\ III. Hartree-Fock Binding Energies 324;\\ IV. Conditions for the Invariance of the Correlation Energy 325;\\ V. Reference States for the Elements 328;\\ VI. Hartree-Fock Enthalpies of Formation 329;\\ VII. Simpler SCF Calculations 332;\\ References 333", } @Article{Rein:1973:PPI, author = "Robert Rein", title = "On Physical Properties and Interactions of Polyatomic Molecules: With Application to Molecular Recognition in Biology", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "335--396", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 11:57:23 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 335;\\ II. Method 340;\\ III. Analysis of Wave Functions 354;\\ IV. On the Problem of Convergence and Molecular Moment Representations 379;\\ V. Applications to Problems of Molecular Recognition in Biology 385;\\ VI. Discussion and Summary 392;\\ References 393", } @Article{Ladik:1973:QTD, author = "J{\'a}nos J. Ladik", title = "Quantum Theory of {DNA}: Summary of Results and Study Program", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "397--445", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 397;\\ II. Methods 398;\\ III. Review of Results 411;\\ IV. Study Program 436;\\ References 441", } @Article{Anonymous:1973:AI, author = "Anonymous", title = "Author Index", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "447--454", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1973:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "7", pages = "455--457", year = "1973", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1974:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "ix--ix", year = "1974", bibdate = "Tue Jan 09 17:03:17 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1974:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "xi--xii", year = "1974", bibdate = "Tue Jan 09 17:03:24 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1974:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "xiii--xvii", year = "1974", bibdate = "Tue Jan 09 17:03:33 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Serre:1974:SGN, author = "J. Serre", title = "Symmetry Groups of Nonrigid Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "1--36", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. Theory 3;\\ III. Applications 12;\\ Appendix 1: Semidirect Product 29;\\ Appendix 2: Three Theorems 29;\\ References 34", } @Article{Salmon:1974:GES, author = "William I. Salmon", title = "Genealogical Electronic Spin Eigenfunctions and Antisymmetric Many-Electron Wavefunctions Generated Directly from {Young} Diagrams", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "37--94", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 38;\\ II. Genealogical Spin Functions 42;\\ III. Spin Functions by Group-Theoretical Techniques 48;\\ IV. Generating Genealogical Spin Functions from Young Diagrams 56;\\ V. Proofs for Section IV 72;\\ VI. Generating Antisymmetric Many-Electron Wavefunctions from Conjugate Young Diagrams 83;\\ References 92", } @Article{DelRe:1974:CPP, author = "Giuseppe {Del Re}", title = "Current Problems and Perspectives in the {MO--LCAO} Theory of Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "95--136", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 95;\\ II. Interpretation vs. Computation 96;\\ III. Problems of Theoretical Chemistry 100;\\ IV. The Basis Problem 102;\\ V. Model Treatments of Molecules 108;\\ VI. A Hamiltonian for a Reference Model 112;\\ VII. The MO-LCMVAO Model 117;\\ VIII. Old and New Concepts and an Outlook for the Future 125;\\ Appendix 129;\\ References 134", } @Article{Jorgensen:1974:PSS, author = "Christian Klixb{\"u}ll J{\o}rgensen", title = "Photoelectron Spectra Showing Relaxation Effects in the Continuum and Electrostatic and Chemical Influences of the Surrounding Atoms", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "137--182", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Photoelectron Spectrometry of Gaseous and Solid Samples 137;\\ II. Orbital Ionization Energies and Anti-Koopmans Relaxation of the Other Orbitals 143;\\ III. Hartree and Madelung Potentials, Electric and Chemical Polarizability of the Neighbor Atoms 150;\\ IV. Experimental Data and the Softness Scale According to Pearson 155;\\ V. What Are One-Electron Energies in Ligand Field Theory? 164;\\ VI. The Question of Time-Scale and the Manne Effect 174;\\ References 179", } @Article{Berthier:1974:SRD, author = "G. Berthier", title = "Some Recent Developments in the Theory of Coordination Compounds of Metals", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "183--230", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. The Concept of Dative Bonds 183;\\ II. Classical Descriptions of the Electronic Structure of Coordination Compounds 184;\\ III. Quantum-Mechanical Treatments of Coordination Compounds 194;\\ IV. Present Status of Descriptive Models in Inorganic Chemistry 207;\\ References 227", } @Article{Micha:1974:EHM, author = "David A. Micha", title = "Effective {Hamiltonian} Methods for Molecular Collisions", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "231--287", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 231;\\ II. Collision States and Transition Probabilities 233;\\ III. The Partitioning Method 246;\\ IV. Approximation Techniques 254;\\ V. Scattering Resonances 263;\\ VI. Optical Potentials 275;\\ VII. Conclusions 283;\\ References 284", } @Article{Anonymous:1974:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "8", pages = "289--291", year = "1974", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1975:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "vii--viii", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1975:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "ix--x", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:04:53 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{OLeary:1975:UTM, author = "Brian O'Leary and Brian J. Duke and James E. Eilers", title = "Utilization of Transferability in Molecular Orbital Theory", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "1--67", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. General Introduction 1;\\ II. Transferability of Fock Matrix Elements 4;\\ III. Localized Orbitals 41;\\ IV. Improved SCF Cycling 58;\\ V. General Conclusions 60;\\ References 63", } @Article{Peyerimhoff:1975:SES, author = "Sigrid D. Peyerimhoff and Robert J. Buenker", title = "A Series of Electronic Spectral Calculations Using Nonempirical {CI} Techniques", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "69--104", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 69;\\ II. Importance of the AO Basis in Excited State Calculations 70;\\ III. Use of the SCF Method for the Description of Excited States 74;\\ IV. Use of CI Methods in Electronic Spectral Calculations 77;\\ V. Electronic Spectra of Systems with Twelve Valence Electrons 83;\\ VI. Outlook for Future Calculations 97;\\ References 102", } @Article{Paldus:1975:TID, author = "J. Paldus and J. {\v{C}}{\'\i}{\v{z}}ek", title = "Time-Independent Diagrammatic Approach to Perturbation Theory of {Fermion} Systems", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "106--197", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "Introduction 106;\\ II. Rayleigh--Schr{\"o}dinger Perturbation Theory for a Nondegenerate Level 109;\\ III. Diagrammatic Method 116;\\ IV. Diagrams for Perturbation Theory 127;\\ V. Perturbation Theory for Excitation Energies of Closed-Shell Systems 148;\\ VI. General Explicit Formulas for the Second- and Third-Order Excitation Energy Contributions 158;\\ VII. Perturbation Theory for the Ionization Potentials and Electron Affinities 169;\\ VIII. Conclusions 177;\\ Appendix A. Bracketing Technique 178;\\ Appendix B. Time-Independent Second Quantization Formalism 180;\\ Appendix C. The Generalized Time-Independent Wick Theorem 187;\\ Appendix D. Normal Product Form of the Operators 188;\\ Appendix E. Sign Rule 190;\\ Appendix F. Linked Cluster Theorem and EPV Diagrams 192;\\ References 195", } @Article{Lester:1975:CCS, author = "William A. {Lester, Jr.}", title = "Coupled-Channel Studies of Rotational and Vibrational Energy Transfer by Collision", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "199--214", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 199;\\ II. Potential Energy Surfaces 201;\\ III. Coupled Equations 202;\\ IV. Cross Sections 208;\\ V. Concluding Remarks 212;\\ References 212", } @Article{Nesbet:1975:TLE, author = "R. K. Nesbet", title = "Theory of Low Energy Electron Scattering by Complex Atoms", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "215--297", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 215;\\ II. Structure of the Wavefunction 218;\\ III. Interpretation of the Wavefunction 226;\\ IV. Variational Formalism 232;\\ V. Resonances and Threshold Effects 240;\\ VI. Theoretical Methods 256;\\ VII. Applications 266;\\ References 293", } @Article{Anonymous:1975:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "299--300", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1975:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "9", pages = "301--304", year = "1975", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1977:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "ix--ix", year = "1977", bibdate = "Tue Jan 09 17:03:44 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1977:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "xi--xii", year = "1977", bibdate = "Tue Jan 09 17:12:41 2001", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Coppens:1977:AXR, author = "Philip Coppens and Edwin D. Stevens", title = "Accurate {X}-Ray Diffraction and Quantum Chemistry: The Study of Charge Density Distributions", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "1--35", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. Definition of Density Functions 2;\\ III. Theory of X-Ray Scattering and the Derivation of Electron Densities from X-Ray Scattering Amplitudes 4;\\ IV. Experimental Errors 7;\\ V. Some Experimental Densities 8;\\ VI. Theoretical Densities 20;\\ VII. Comparison of Theoretical and Experimental Densities. Thermal Smearing 22;\\ VIII. Functions Based on Experimental Densities 25;\\ IX. Concluding Remarks 32;\\ References 33", } @Article{Kaijser:1977:EMD, author = "Per Kaijser and Vedene H. {Smith. Jr.}", title = "Evaluation of Momentum Distributions and {Compton} Profiles for Atomic and Molecular Systems", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "37--76", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 371;\\ II. Dirac-Fourier Transformation of Position Space Wavefunctions and One-Particle Density Matrices 40;\\ III. Dirac-Fourier Transformation of Atomic Orbitals 44;\\ IV. Evaluation of the Momentum Density $\rho(\boldmath p)$ 58;\\ V. E\aluation of the Directional Compton Profile $J(\boldmath q)$ 62;\\ VI. The Spherically Averaged Momentum Density $\overbar{\rho(p)}$ and the Isotropic Compton Profile $\overbar{J(q)}$ 71;\\ VII. Concluding Remarks 73;\\ References 74", } @Article{Kleinpoppen:1977:AEA, author = "Hans Kleinpoppen", title = "Analysis of Electron--Atom Collisions", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "77--141", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 77;\\ II. Polarization of Impact Radiation 78;\\ III. Spin Effects in Electron--Atom Collisions 92;\\ IV. Electron-Photon Coincidences and Angular Correlations 114;\\ V. Coherent Electron-Impact Excitation of Atomic Hydrogen 131;\\ VI. Electron Scattering from Laser-Excited Atoms 132;\\ References 139", } @Article{Katriel:1977:TIH, author = "Jacob Katriel and Ruben Pauncz", title = "Theoretical Interpretation of {Hund}'s Rule", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "143--185", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 143;\\ II. Scaled Atomic Orbitals 147;\\ III. Optimized Atomic Orbitals 153;\\ IV. Inclusion of the Correlation Correction 156;\\ V. The $1/Z$ Perturbation Theory 157;\\ VI. Role of Inner Shells 160;\\ VII. The Pair Distribution Function 162;\\ VIII. An Interpretation of Hund's Rule 176;\\ Appendix A: Screening in $(n,l)^k$-Type Configurations 180;\\ Appendix B: The Pair Distribution Function 181;\\ References 184", } @Article{Brandow:1977:LCP, author = "B. H. Brandow", title = "Linked-Cluster Perturbation Theory for Closed- and Open-Shell Systems", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "187--249", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 188;\\ II. Degenerate Brillouin-Wigner Perturbation Theory 190;\\ III. The Linked-Cluster Expansion for Closed-Shell Systems 192;\\ IV. Physical Interpretation and General Philosophy of Applications 201;\\ V. Further Closed-Shell Results 204;\\ VI. Open-Shell Systems--A General Formalism for Model Hamiltonians and Model Operators 220;\\ VII. Formal Derivation of Effective Spin Hamiltonians 237;\\ References 246", } @Article{Pullman:1977:QMA, author = "Bernard Pullman", title = "Quantum-Mechanical Approach to the Conformational Basis of Molecular Pharmacology", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "251--328", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 251;\\ II. Histamine 259;\\ III. Antihistamines 268;\\ IV. Serotonin and Related Indolealkylamines 275;\\ V. Phenethylamines and Phenethanolamines 281;\\ VI. Acetylcholine 289;\\ VII. Conformation of Acetylcholine in Solution 297;\\ VIII. Acetylcholine Derivatives and Analogs 302;\\ IX. Conclusions 314;\\ Addendum 323;\\ References 323", } @Article{Anonymous:1977:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "329--333", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1977:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "10", pages = "335--338", year = "1977", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1978:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "ix--x", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1978:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "xi--xii", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Thu Dec 28 12:04:59 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Bonham:1978:EMC, author = "R. A. Bonham and J. S. Lee and R. Kennerly and W. St. John", title = "Experimental Measurements of Charge and Momentum Densities, Generalized Oscillator Strengths, and Excitation Frequencies", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "1--32", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. The Bethe--Born Theory of Inelastic Electron Scattering and the Bethe Surface 4;\\ III. Elastic Scattering and One-Electron Charge Densities 8;\\ IV. Inelastic Scattering and the Electron Pair Correlation Function 12;\\ V. Forbidden Transitions and High-Momentum Transfer Spectroscopy 13;\\ VI. Compton Profile Measurements and Momentum Distributions 14;\\ VII. Inner-Shell Spectroscopy and Extended X-Ray Absorption Fine Structure 20;\\ VIII. Pulsed Electron Beam Time-of-Flight Spectroscopy 24;\\ References 31", } @Article{Basu:1978:CLE, author = "Sadhan Basu", title = "Convergence Limit in the Electronic Spectra of Linear Polyenes", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "33--49", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 33;\\ II. Bond Alternation and Brillouin Gap 35;\\ III. Electronic Spectra of Polyene Mono- and Dinegative Ions: Incompleteness of Bond Alternation Theory 37;\\ IV. Many-Electron System and Hartree-Fock-Boglyubov Equation Gap 40;\\ V. Convergence Limit and Electron-Pairing Interaction 43;\\ VI. Mechanism of Pairing Interaction 45;\\ VII. Concluding Remarks 47;\\ References 48", } @Article{Jorgensen:1978:KIS, author = "Christian Klixb{\"u}ll J{\o}rgensen", title = "Kossel Isoelectronic Series and Photoelectron Spectra", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "51--91", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 51;\\ II. Classificatory Aspects of Electron Configurations 53;\\ III. Arguments Derived from Atomic Spectra 55;\\ IV. Closed Shells as the Neutral Element of Vector Coupling 58;\\ V. Chemical Isoelectronic Series 62;\\ VI. Photoelectron Data for Ionization of Inner Shells 69;\\ VII. External Screening: Madelung and Relaxation Energies 75;\\ VIII. The Atomic Spectroscopist and Chemical Bonding 79;\\ IX. K as an Analogy to Russell-Sanders Coupling 85;\\ References 88", } @Article{Caldwell:1978:LOS, author = "Dennis Caldwell and Henry Eyring", title = "Localized Orbitals in Spectroscopy", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "93--114", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 93;\\ II. Localization Methods 97;\\ III. General Applications 104;\\ IV. Conclusions 112;\\ References 113", } @Article{Scrocco:1978:EMS, author = "Eolo Scrocco and Jacopo Tomasi", title = "Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "116--193", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Electrostatics and Molecular Interactions 116;\\ II. The Shape of the Electrostatic Potential and Its Relationship to Electronic Molecular Structure 125;\\ III. The Electrostatic Molecular Potential in Terms of Local Group Contributions 139;\\ IV. Electrostatic Potential and Chemical Reactivity 148;\\ V. Electrostatics and Effect of a Lattice Field on Properties of a Molecular Ion 166;\\ VI. The Electrostatic Potential in Excited Electronic States 172;\\ VII. Approximations to Calculation of $V$ and $E_{es}$. 181;\\ References 190", } @Article{Yamabe:1978:CEP, author = "Tokio Yamabe and Akitomo Tachibana and Kenichi Fukui", title = "Complex Eigenvalue Problems in Atoms and Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "195--221", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 195;\\ II. Kapur--Peierls Eigenvalue Problem 197;\\ III. Coupled Equations Theory 202;\\ IV. Comments on Recent Developments 213;\\ References 218", } @Article{Matsen:1978:UGM, author = "F. A. Matsen", title = "The Unitary Group and the Many-Body Problem", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "223--250", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 223;\\ II. Matrix Element Evaluation 226;\\ III. The Hartree-Fock Theory 230;\\ IV. The Superoperator Theory 233;\\ V. The Random-Phase Approximation 242;\\ VI. Green's Function 246;\\ VII. Summary 249;\\ References 250", } @Article{Drukarev:1978:ZRP, author = "G. Drukarev", title = "The Zero-Range Potential Model and Its Application in Atomic and Molecular Physics", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "251--274", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 251;\\ II. Basic Relations 252;\\ III. Applications 259;\\ References 274", } @Article{Oddershede:1978:RDP, author = "J. Oddershede", title = "Polarization Propagator Calculations", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "275--352", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Tue Dec 26 17:54:30 2000", bibsource = "nhfb-allref.bib", acknowledgement = ack-nhfb, toc = "I. Introduction 275;\\ II. Polarization Propagator Method 277;\\ III. Electronic Spectra 294;\\ IV. Second-Order Response Properties and Sum Rules 311;\\ V. Ground-State Correlation Energies 322;\\ Appendix A. Bibliography of ab initio RPA-like Calculations 333;\\ Appendix B. A Comparison of Analytic with Diagrammatic RPA 334;\\ References 345", } @Article{Pyykko:1978:RQC, author = "Pekka Pyykk{\"o}", title = "Relativistic Quantum Chemistry", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "353--409", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 354;\\ II. The Hamiltonian 356;\\ III. Atoms and Solids 363;\\ IV. Relativistic Molecular Orbitals 370;\\ V. One-Electron Systems 372;\\ VI. Dirac-Fock Calculations 372;\\ VII. Dirac--Slater Calculations 376;\\ VIII. Semiempirical Calculations 380;\\ IX. Perturbation Calculations 382;\\ X. Theories for Spectroscopic Properties 387;\\ XI. Relativity and the Periodic Table 389;\\ XII. Conclusion 398;\\ References 399", } @Article{Sperber:1978:FET, author = "Gunnar Sperber", title = "Fundamentals of Equilibrium Thermodynamics and Statistical Mechanics", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "411--478", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Fundamental Concepts of Equilibrium Thermodynamics 411;\\ II. State Derivatives 421;\\ III. General Properties of Equilibrium Surfaces. Phase Transformations 426;\\ IV. Fundamental Concepts of Equilibrium Statistical Mechanics 432;\\ V. The Ideal Gas under Maxwell--Boltzmann Conditions 444;\\ VI. Measurement of Thermodynamic Quantities 448;\\ VII. Equilibrium in Subsystems that are in Contact with Reservoirs 450;\\ VIII. Chemical Equilibrium 451;\\ IX. The Canonical Ensemble Formalism in Statistical Mechanics 455;\\ X. Treatment of Ideal Gases by Means of the Grand-Canonical Ensemble Method. Remarks on the Statistical Mechanics of Assemblies of Interacting Particles 465;\\ XI. Equilibrium Fluctuations in Nonconserved Quantities 473;\\ References 478", } @Article{Anonymous:1978:SI, author = "Anonymous", title = "Subject Index", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "479--482", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1978:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "11", pages = "483--487", year = "1978", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Wed Dec 27 09:41:16 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1980:LC, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "vii--vii", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1980:P, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "ix--x", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Bishop:1980:AOT, author = "David M. Bishop and Lap M. Cheung", title = "Accurate One- and Two-Electron Diatomic Molecular Calculations", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "1--42", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 1;\\ II. Born--Oppenheimer Calculations 5;\\ III. Relativistic and Radiative Corrections 16;\\ IV. Adiabatic Calculations 18;\\ V. Nonadiabatic Calculations 24;\\ VI. The Outlook for the Future 38;\\ References 39", } @Article{IHaya:1980:VAO, author = "Y. J. I'Haya and Tetsuo Morikawa", title = "Variational Approach to Orthogonality and Normality of Basis Ket-Vectors", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "43--63", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 43;\\ II. Orthonormality-Constrained Variation (ONCV) for Ket-Vectors 45;\\ III. Maximum and Minimum Orbitals 53;\\ IV. Unitary Transformation and ONCV 58;\\ V. Variational Method for a Pair of Basis Sets 59;\\ References 62", } @Article{Andre:1980:QMM, author = "Jean-Marie Andr{\'e}", title = "Quantum Mechanical Methods for Regular Polymers", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "65--102", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction;\\ II. LCAO Methods for Band Structure Calculations of Polymers 67;\\ III. Applications of LCAO Methods to Stereoregular Polymers 84;\\ IV. Conclusion 99;\\ References 99", } @Article{Simonetta:1980:CAT, author = "M. Simonetta and A. Gavezzotti", title = "The Cluster Approach in Theoretical Study of Chemisorption", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "103--158", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 103;\\ II. Methods of Calculation;\\ III. Results 118;\\ IV. Adsorbate Crystallography 145;\\ V. Dynamical Studies 148;\\ VI. Conclusions 153;\\ References 154", } @Article{Carbo:1980:OSS, author = "Ramon Carb{\'o} and Odd Gropen", title = "Open Shell {SCF} Theory: An {{\em ab Initio}} Study of Some Interstellar Molecules", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "159--187", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 159;\\ II. Open Shell SCF Theory 160;\\ III. Interstellar Molecules 169;\\ Appendix. State Parameters 184;\\ References 185", } @Article{Mayer:1980:SPE, author = "Istv{\'a}n Mayer", title = "The Spin-Projected Extended {Hartree-Fock} Method", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "189--262", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Introduction 190;\\ II. Some Theoretical Aspects of the EHF Method: A Survey 195;\\ III. The EHF Equations 220;\\ IV. Some Applications of the EHF Method 239;\\ V. Concluding Remarks 252;\\ References 256", } @Article{Lowdin:1980:MSC, author = "Per-Olov L{\"o}wdin", title = "Molecular Structure Calculations", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "263--316", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html; OCR scan conversion", acknowledgement = ack-nhfb, toc = "I. Importance of the Schr{\"o}dinger Equation 264;\\ II. Calculation of Approximate Eigenfunctions 266;\\ III. Computational Problems in Molecular Studies 286;\\ IV. Some Trends in Current Molecular Structure Calculations 290;\\ V. Some Current Problems and Aspects for the Future 298;\\ Note Added in Proof 311;\\ References 312", } @Article{Anonymous:1980:I, author = "Anonymous", title = "Index", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "317--320", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1980:CPV, author = "Anonymous", title = "Contents of Previous Volumes", journal = j-ADV-QUANTUM-CHEM, volume = "12", pages = "321--325", year = "1980", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 14:00:19 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Anonymous:1981:LCa, author = "Anonymous", title = "List of Contributors", journal = j-ADV-QUANTUM-CHEM, volume = "13", pages = "vii--vii", year = "1981", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 15:24:09 2000", bibsource = "OCR scan conversion", acknowledgement = ack-nhfb, } @Article{Lowdin:1981:Pa, author = "Per-Olov L{\"o}wdin", title = "Preface", journal = j-ADV-QUANTUM-CHEM, volume = "13", pages = "ix--x", year = "1981", CODEN = "AQCHA9", ISSN = "0065-3276", bibdate = "Fri Dec 29 15:24:09 2000