Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory
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Quantum Chemistry - Henry F. Schaefer III
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CHEMICAL. MAGIC, Leonard A. Ford. (Second Edition, revised by E. Winston Grundmeier.) (67628-5)
SYMMETRY AND SPECTROSCOPY: AN INTRODUCTION TO VIBRATIONAL AND ELECTRONIC SPECTROSCOPY, Daniel C. Harris and Michael D. Bertolucci. (66144-X)
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ADVENTURES WITH A MICROSCOPE, Richard Headstrom. (23471-1)
CRYSTAL GROWTH IN GELS, Heinz K. Henisch. (68915-8)
ATOMIC SPECTRA AND ATOMIC STRUCTURE, Gerhard Herzberg. (60115-3)
ALCHEMY, E. J. Holmyard. (26298-7)
THE DEVELOPMENT OF MODERN CHEMISTRY, Aaron J. Ihde. (64235-6)
CRUCIBLES: THE STORY OF CHEMISTRY FROM ANCIENT ALCHEMY TO NUCLEAR FISSION, Bernard Jaffe. (23342-1)
SYMMETRY IN CHEMISTRY, Hans H. Jaffé and Milton Orchin. (42181-3)
CRYSTAL CHEMISTRY AND REFRACTIVITY, Howard W. Jaffe. (69173-X)
CATALYSIS IN CHEMISTRY AND ENZYMOLOGY, William P. Jencks. (65460-5)
THE DEVELOPMENT OF CHEMICAL PRINCIPLES, Cooper H. Langford and Ralph A. Beebe. (68359-1)
ELEMENTS OF CHEMISTRY, Antoine Lavoisier. (64624-6)
RATES AND EQUILIBRIA OF ORGANIC REACTIONS: As TREATED BY STATISTICAL, THERMODYNAMIC AND EXTRATHERMODYNAMIC METHODS, John E. Leffler and Ernest Grunwald. (66068-0)
THE HISTORICAL BACKGROUND OF CHEMISTRY, Henry M. Leicester. (61053-5) QUANTUM MECHANICS OF MOLECULAR RATE PROCESSES, Raphael D. Levine. (40692-X)
QUANTUM MECHANICS, Albert Messiah. (40924-4)
A SHORT HISTORY OF CHEMISTRY (3RD EDITION), J. R. Partington. (65977-1)
GENERAL CHEMISTRY, Linus Pauling. (65622-5)
ELEMENTARY QUANTUM CHEMISTRY, SECOND EDITION, Frank L. Pilar. (41464-7)
FROM ALCHEMY TO CHEMISTRY, John Read. (28690-8)
ELECTROLYTE SOLUTIONS: SECOND REVISED EDITION, R. A. Robinson and R. H. Stokes. (42225-9)
FIRE: SERVANT, SCOURGE, AND ENIGMA, Hazel Rossotti. (42261-5)
INTRODUCTION TO CRYSTALLOGRAPHY, Donald E. Sands. (67839-3)
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MODERN QUANTUM CHEMISTRY: INTRODUCTION TO ADVANCED ELECTRONIC STRUCTURE THEORY, Attila Szabo and Neil S. Ostlund. (69186-1)
THEORY OF THE STABILITY OF LYOPHOBIC COLLOIDS, E. J. W. Verwey and J. Th. G. Overbeek. (40929-5)
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Paperbound unless otherwise indicated. Available at your book dealer, online at www.doverpublications.com, or by writing to Dept. 23, Dover Publications, Inc., 31 East 2nd Street, Mineola, NY 11501. For current price information or for free catalogs (please indicate field of interest), write to Dover Publications or log on to www.doverpublications.com and see every Dover book in print. Each year Dover publishes over 500 books on fine art, music, crafts and needlework, antiques, languages, literature, children’s books, chess, cookery, nature, anthropology, science, mathematics, and other areas.
Manufactured in the U.S.A.
Copyright
Copyright © 1984 Henry F. Schaefer III
All rights reserved.
Bibliographical Note
This Dover edition, first published in 2004, is an unabridged republication of the 1985 reprinting of the work first published by Clarendon Press, Oxford, in 1984.
Library of Congress Cataloging-in-Publication Data
Schaefer, Henry F.
Quantum chemistry : the development of ab initio methods in molecular electronic structure theory / Henry F. Schaefer III.
p. cm.
Originally published: Oxford [Oxfordshire] : Clarendon Press, 1984.
Includes bibliographical references and index.
9780486151410
1. Quantum chemistry. 2. Electronic structure. I. Title.
QD462.S32 2004
541'.28—dc22
2003067441
Manufactured in the United States of America
Dover Publications, Inc., 31 East 2nd Street, Mineola, N.Y. 11501
Table of Contents
DOVER BOOKS ON CHEMISTRY
Title Page
Copyright Page
Preface
Dedication
An incomplete list of landmark papers in ab initio molecular electronic structure methods
1 - E. A. HYLLERAAS
2 - H. M. JAMES & A. S. COOLIDGE
3 - C. M∅LLER & M. S. PLESSET
4 - D. R. HARTREE, W. HARTREE, & B. SWIRLES
5 - M. KOTANI, A. AMEMIYA, E. ISHIGURO, & T. KIMURA
6 - S. F. BOYS
7 - S. F. BOYS
8 - K. RUEDENBERG
9 - C. C. J. ROOTHAAN
10 - G. R. TAYLOR & R. G. PARR
11 - R. G. PARR & B. L. CRAWFORD
12 - J. A. POPLE & R. K. NESBET
13 - H. SHULL & P. O. LÖWDIN
14 - P. O. LÖWDIN
15 - R. K. NESBET
16 - S. F. BOYS, G. B. COOK, C. M. REEVES, & I. SHAVITT
17 - J. MILLER, R. H. FRIEDMAN, R. P. HURST, & F. A. MATSEN
18 - C. L. PEKERIS
19 - P. O. LÖWDIN
20 - R. S. MULLIKEN & C. C. J. ROOTHAAN
21 - A. D. McLEAN
22 - E. R. DAVIDSON
23 - R. E. WATSON
24 - C. C. J. ROOTHAAN
25 - B. J. RANSIL
26 - R. K. NESBET
27 - S. F. BOYS & G. B. COOK
28 - J. M. FOSTER & S. F. BOYS
29 - O. SINANOGLU
30 - I. SHAVITT & M. KARPLUS
31 - E. CLEMENTI
32 - R. M. PITZER & W. N. LIPSCOMB
33 - C. C. J. ROOTHAAN & P. S. BAGUS
34 - H. P. KELLY
35 - C. EDMISTON & K. RUEDENBERG
36 - R. K. NESBET
37 - M. P. BARNETT
38 - S. HAGSTROM & H. SHULL
39 - A. C. WAHL
40 - M. KRAUSS
41 - E. CLEMENTI
42 - S. HUZINAGA
43 - R. K. NESBET
44 - J. M. SCHULMAN & J. W. MOSKOWITZ
45 - P. S. BAGUS
46 - G. DAS & A. C. WAHL
47 - P. F. FOUGERE & R. K. NESBET
48 - J. L. WHITTEN
49 - H. J. SILVERSTONE & O. SINANOGLU
50 - P. E. CADE, K. D. SALES, & A. C. WAHL
51 - S. D. PEYERIMHOFF, R. J. BUENKER, & L. C. ALLEN
52 - C. EDMISTON & M. KRAUSS
53 - J. CIZEK
54 - C. F. BENDER & E. R. DAVIDSON
55 - A. D. McLEAN & M. YOSHIMINE
56 - F. GRIMALDI, A. LECOURT, & C. MOSER
57 - M. YOSHIMINE & A. D. McLEAN
58 - A. A. FROST
59 - E. CLEMENTI & J. N. GAYLES
60 - R. K. NESBET
61 - R. AHLRICHS & W. KUTZELNIGG
62 - K. MOROKUMA & L. PEDERSEN
63 - W. KOLOS & L. WOLNIEWICZ
64 - E. R. DAVIDSON & C. F. BENDER
65 - J. GERRATT & I. M. MILLS
66 - D. NEUMANN & J. W. MOSKOWITZ
67 - C. F. BUNGE
68 - H. F. SCHAEFER & F. E. HARRIS
69 - T. H. DUNNING, W. J. HUNT, & W. A. GODDARD
70 - R. K. NESBET, T. L. BARR, & E. R. DAVIDSON
71 - L. C. SNYDER & H. BASCH
72 - R. C. LADNER & W. A. GODDARD
73 - P. PULAY
74 - U. KALDOR & F. E. HARRIS
75 - C. F. BENDER & E. R. DAVIDSON
76 - R. P. HOSTENY, R. R. GILMAN, T. H. DUNNING, A. PIPANO, & I. SHAVITT
77 - A. K. Q. SIU & E. R. DAVIDSON
78 - C. F. BENDER & H. F. SCHAEFER
79 - D. M. SILVER, K. RUEDENBERG, & E. L. MEHLER
80 - M. D. NEWTON, W. A. LATHAN, W. J. HEHRE, & J. A. POPLE
81 - P. J. BERTONCINI, G. DAS, & A. C. WAHL
82 - H. F. SCHAEFER
83 - A. BUNGE
84 - J. M. SCHULMAN & D. N. KAUFMAN
85 - T. H. DUNNING
86 - H. F. SCHAEFER, D. R. McLAUGHLIN, F. E. HARRIS, & B. J. ALDER
87 - P. J. BERTONCINI & A. C. WAHL
88 - T. H. DUNNING & N. W. WINTER
89 - F. GREIN & T. C. CHANG
90 - W. MEYER
91 - E. CLEMENTI, J. MEHL, & W. VON NIESSEN
92 - H. F. SCHAEFER
93 - S. ROTHENBERG & H. F. SCHAEFER
94 - J. B. ROSE & V. McKOY
95 - B. ROOS
96 - J. A. HORSLEY, Y. JEAN, C. MOSER, L. SALEM, R. M. STEVENS, & J. S. WRIGHT
97 - L. R. KAHN & W. A. GODDARD
98 - W. J. HUNT, P. J. HAY, & W. A. GODDARD
99 - E. CLEMENTI & H. POPKIE
100 - C. F. BENDER, S. V. O’NEIL, P. K. PEARSON & H. F. SCHAEFER
101 - K. RUEDENBERG, R. C. RAFFENETTI, & R. D. BARDO
102 - J. ROSE, T. SHIBUYA, & V. McKOY
103 - W. MEYER
104 - R. C. RAFFENETTI
105 - G. C. LIE, J. HINZE, & B. LIU
106 - R. M. PITZER
107 - I. SHAVITT, C. F. BENDER, A. PIPANO, & R. P. HOSTENY
108 - M. YOSHIMINE
109 - U. KALDOR
110 - M.-M. COUTIERE, J. DEMUYNCK, & A. VEILLARD
111 - S. R. LANGHOFF & E. R. DAVIDSON
112 - P. J. HAY & I. SHAVITT
113 - J. PALDUS
114 - F. SASAKI & M. YOSHIMINE
115 - R. AHLRICHS, H. LISCHKA, V. STAEMMLER, & W. KUTZELNIGG
116 - E. A. McCULLOUGH
117 - C. W. BAUSCHLICHER, D. H. LISKOW, C. F. BENDER, & H. F. SCHAEFER
118 - E. R. DAVIDSON
119 - G. H. F. DIERCKSEN, W. P. KRAEMER, & B. O. ROOS
120 - R. AHLRICHS & F. DRIESSLER
121 - H. F. SCHAEFER & W. H. MILLER
122 - S. R. LANGHOFF & E. R. DAVIDSON
123 - M. DUPUIS, J. RYS, & H. F. KING
124 - P. ROSMUS & W. MEYER
125 - C. E. DYKSTRA, H. F. SCHAEFER, & W. MEYER
126 - L. G. YAFFE & W. A. GODDARD
127 - C. F. BUNGE
128 - I. SHAVITT
129 - W. VON NIESSEN, G. H. F. DIERCKSEN, & L. S. CEDERBAUM
130 - R. P. SAXON & B. LIU
131 - J. E. GREADY, G. B. BACSKAY, & N. S. HUSH
132 - J. A. POPLE, R. KRISHNAN, H. B. SCHLEGEL, & J. S. BINKLEY
133 - R. J. BARTLETT & G. D. PURVIS
134 - P. SIEGBAHN & B. LIU
135 - R. J. BUENKER, S. D. PEYERIMHOFF, & W. BUTSCHER
136 - J. A. POPLE, R. KRISHNAN, H. B. SCHLEGEL, & J. S. BINKLEY
137 - B. R. BROOKS & H. F. SCHAEFER
138 - P. E. M. SIEGBAHN
139 - B. O. ROOS, P. R. TAYLOR, & P. E. M. SIEGBAHN
140 - B. LIU & A. D. McLEAN
141 - R. KRISHNAN, M. J. FRISCH, & J. A. POPLE
142 - B. R. BROOKS, W. D. LAIDIG, P. SAXE, J. D. GODDARD, Y. YAMAGUCHI & H. F. SCHAEFER
143 - R. KRISHNAN, H. B. SCHLEGEL, & J. A. POPLE
144 - B. H. LENGSFIELD
145 - Y. OSAMURA, Y. YAMAGUCHI, P. SAXE, M. A. VINCENT, J. F. GAW, & H. F. SCHAEFER
146 - G. D. PURVIS & R. J. BARTLETT
147 - Y. OSAMURA, Y. YAMAGUCHI, & H. F. SCHAEFER
148 - J. ALMLÖF, K. FAEGRI, & K. KORSELL
149 - V. R. SAUNDERS & J. H. VAN LENTHE
Author Index
Subject Index
A CATALOG OF SELECTED DOVER BOOKS IN SCIENCE AND MATHEMATICS
Preface
More than eleven years ago, the author completed the monograph, The electronic structure of atoms and molecules: a survey of rigorous quantum mechanical results. At the time of publication (1972), most practicing chemists were not aware that the ab initio methods of molecular electronic structure theory were capable of providing reliable predictions of quantities of chemical interest. A number of my colleagues at Berkeley expressed surprise at the time that variational quantum mechanical methods could be applied to systems as large as XeF6, azulene, and the guanine-cytosine base pair. Similar astonishment greeted the notion that for some of the simplest polyatomic molecules (e.g. methylene) theory could successfully challenge the most sophisticated experimental spectroscopic studies.
During the past decade the situation described above has almost entirely reversed itself. In what has been described as the beginning of the ‘Third Age of Quantum Chemistry’ [W. G. Richards, Nature 278, 507 (1979)], there are now literally dozens of cases in which electronic structure theorists have successfully contested the laboratory conclusions of distinguished experimentalists. The specific case Richards describes in the above-cited article is one in which theory and experiment worked closely together to unravel the spectroscopy of triplet acetylene in a manner which would not have been possible by either party working in isolation.
Another sign of the minor chemical revolution that ab initio methods are producing is the fact that a number of highly regarded experimental chemists have more or less abandoned their laboratory research programs in favor of quantum mechanical studies. In most cases this transformation from experiment to theory has been quite successful, since experimentalists appreciate the subtleties of their own laboratory equipment and tend to transfer this healthy caution to the theoretical methods they adopt when going into the ab initio field on a full-time basis.
However, the majority of users of electronic structure theory are no longer professional theoreticians, but rather experimentalists who simply do not have the time to take off a year or two to become experts in the field. And this is precisely the group whose numbers will grow at by far the most rapid rate during the next decade. This phenomenon must be considered simultaneously the greatest triumph and the greatest threat to the integrity of molecular quantum mechanics. The use of the former description should be obvious, since the goal of most electronic structure theorists since 1930 has been the development of methods readily applicable to the broadest range of chemical problems.
Nevertheless, one must concede that there are great perils associated with the application of ab initio methods to chemical problems. When an experimentalist turns in his latest new compound to the departmental n.m.r. facility, at least he is reasonably certain that the output will be an n.m.r. spectrum. He may have to be careful that the n.m.r. spectrum refers to a single compound rather than a mixture, but this is an uncertainty that chemists have