%%% -*-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
%%% <at>Article{...} entries, or as
%%% <at>InCollection{...} entries. We choose the
%%% former here, since that is how the articles
%%% are most commonly cited, but we also include
%%% <at>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 <at>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 <at>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 <at>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
Ope