Horizons of Quantum Chemistry: Proceedings of the Third International Congress of Quantum Chemistry Held at Kyoto, Japan, October 29 - November 3, 1979 PDF
Preview Horizons of Quantum Chemistry: Proceedings of the Third International Congress of Quantum Chemistry Held at Kyoto, Japan, October 29 - November 3, 1979
HORIZONS OF QUANTUM CHEMISTRY ACADEMIE INTERNATIONALE DES SCIENCES MOLECULAIRES QUANTIQUES INTERNATIONAL ACADEMY OF QUANTUM MOLECULAR SCIENCE HORIZONS OF QUANTUM CHEMISTRY PROCEEDINGS OF THE THIRD INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY HELD AT KYOTO, JAPAN, OCTOBER 29 - NOVEMBER 3, 1979 Edited by KENICHI FUKUI Kyoto University, Dept. of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto, Japan and BERNARD PULLMAN Institut de Biologie Physico-Chimique, Paris, France D. REIDEL PUBLISHING COMPANY DORDRECHT : HOLLAND / BOSTON: U.S.A. LONDON: ENGLAND Library of Congress Cataloging in Publication Data International Congress of Quantum Chemistry, 3rd, Kyoto, 1979. Horizons of Quantum Chemistry. At head of title: International Academy of Quantum Molecular Science. Includes index. 1. Quantum chemistry-Congresses. I. Fukui, Kenichi, 1918- II. Pullman, Bernard, 1919- III. International Academy of Quantum Molecular Science. IV. Title. QD462.AI157 1979 541.2'8 80-12124 ISBN-13: 978-94-009-9029-6 e-ISBN-13:978-94-009-9027-2 DOl: 10.1007/978-94-009-9027-2 Published by D. Reidel Publishing Company, P.O. Box 17, 3300 AA Dordrecht, Holland. Sold and distributed in the U.S.A. and Canada by Kluwer Boston Inc., Lincoln Building, 160 Old Derby Street, Hingham, MA 02043, U.S.A. In all other countries, sold and distributed by Kluwer Academic Publishers Group, P.O. Box 322, 3300 AH Dordrecht, Holland. D. Reidel Publishing Company is a member of the Kluwer Group. All Rights Reserved Copyright © 1980 by D. Reidel Publishing Company, Dordrecht, Holland Softcover reprint of the hardcover 1st edition 1980 No part of the material protected by this copyright notice may be reproduced or including photocopying, recording or by any informational storage and utilized in any form or by any means, electronic or mechanical retrieval system, without written permission from the copyright owner TABLE OF CONTENTS OPENING AND WELCOME ADDRESSES K. Fukui vii K. Husimi xi Y. Yukawa xiii P.-O. L6wdin xv SYMPOSIUM I. NEW APPROACHES IN QUANTUM CHEMICAL METHODOLOGY Chairman: M. Kotani M. Kotani INTRODUCTION TO SYMPOSIUM I 3 R. G. Parr DENSITY FUNCTIONAL THEORY OF ATOMS AND MOLECULES 5 O. Goscinski SOME RECENT ADVANCES IN THE USE OF PROPAGATOR METHODS IN QUANTUM CHEMISTRY. FROM AMO TO AGP 17 F. A. Matsen and C. J. Nelin THE UNITARY GROUP FOffi1ULATION OF THE MANY-ELECTRON PROBLEM 37 SYI1POSIUM II. BOND FORMATION AND BREAKING Chairman: M. Simonetta til. Simonetta BOND FO~1ATION AND BREAKING: THE HEART OF CHEMISTRY 51 R. F. W. Bader QUANTUM TOPOLOGY 57 R. E. Wyatt QUANTUM MECHANICAL STUDY OF CHEMICAL REACTION DYNAMICS 63 SYf-1POSIUM III. MOLECULAR INTERACTIONS Chairman: J. Koutecky J. Koutecky INTRODUCTORY REMARKS TO SYMPOSIUM III: MOLECULAR INTERACTIONS 89 vi TABLE OF CONTENTS R. K. Sparks, C. C. Hayden, K. Shobatake, D. M. Neumark, and Y. T. Lee MOLECULAR BEAM STUDIES OF REACTION DYNAHICS OF F + H2, D2 91 R. A. Marcus INTRAMOLECULAR DYNAMICS: REGULAR AND STOCHASTIC VIBRATIONAL STATES OF MOLECULES 107 D. P. Craig INTERACTIONS BETWEEN CHIRAL MOLECULES: DISCRIMINATING INTERACTIONS 123 SYMPOSIUM IV. NEW FIELDS OF MOLECULAR SPECTROSCOPY Chairman: J. A. Pople J. A. Pople NEW FIELDS IN MOLECULAR SPECTROSCOPY 147 T. Oka MOLECULAR SPECTROSCOPY USING INFRARED LASERS: A STUDY OF RADIATIVE AND COLLISIONAL PROCESSES 151 P. W. Atkins MOLECULES AS SOURCES 169 SYMPOSIUM V. LARGE MOLECULES OF BIOLOGICAL IMPORTANCE Chairman: R-O. L6wdin F.-O. L6wdin THE SIZE-CONSISTENCY PROBLEM FOR LARGE MOLECULES 193 A. Veillard, A. Dedieu and M.-M. Rohmer THEORETICAL STUDIES OF THE STRUCTURE OF HEME MODELS 197 M. V. Basilevsky, G. N. Gerasimov, S. I. Petrochenko, V. A. Tikhomirov CALCULATIONS ON THE MECHANISM OF ION POLYMERIZATION IN CRYSTALS 227 K. Ohno AB-INITIO COMPUTATIONS OF METAL-PORPHINE COMPLEXES 245 E. Clementi THEORETICAL AND COMPUTATIONAL CHEMISTRY OF COMPLEX SYSTEMS 267 INDEX OF NA!1ES 281 INDEX OF SUBJECTS 289 OPENING ADDRESS Kenichi Fukui Kyoto University, Kyoto, Japan Ladies and Gentlemen, It was six years ago, in July, 1973, on the occasion of the First International Congress of Quantum Chemistry in Menton that Professor Daudel, then president of the International Academy of Quantum Molecular Science, proposed having our 1979 meeting in Japan. When we considered that proposal, we could not help feeling some hesitation, because Japan is located in the so-called "far east", that is, far from Europe and America where many scientists in our field live, so that even on the basis of geography alone, it seemed that Japan was not a suitable place for an international congress of this sort. Nothing, therefore, gives me more pleasure than that various adverse conditions have been overcome and we have here now so many participants from abroad in addition to a great many Japanese participants. Such a large number of quantum chemists and scientists in related fields assembled in one place to exchange ideas about recent topics! As it was with our previous two congresses, this is a wonderful event in the development of quantum chemistry. To the participants who energized this congress and put soul into it, I wish in the first place to express my heartfelt gratitude. We are heavily indebted to Professor Pullman and Professor Parr for this: they rendered their good services for the convenience of participants from Europe and America, as well as to Professor Daudel who prepared posters distributed to institutions around the world to inform them of the Kyoto Congress. I should also like to express appreciation to the International Academy of Quantum Molecular Science, under whose auspices this congress is held. A distinguishing feature of this congress is its co-sponsorship by the Science Council of Japan and the Chemical Society of Japan. The former is an official organization of the Japanese Government, and the latter is one of the largest scientific societies in Japan. This sponsorship elevated the Congress and brought privileges and advantages to its organizing. vii K. Fukui and B. Pullman (eds.), Horizons of Quantum Chemistry, vii - x. Copyright © 1980 by D. Reidel Publishing Company. viii OPENING ADDRESS During the Congress, each morning is allotted to one symposium, in which three or four invited lectures are scheduled. The proportion of these invited lectures to the total contributed papers is large compared to the usual case in international meetings. The chairmen and the 17 lecturers accepting the requests of the Academy and the organizers assisted in increasing the significance of the Congress. In financial support to this congress, we received contributions from a number of economic institutions, companies, and foundations. Without this generous help, the Congress would not have been possible. It was also fortunate that most of the symposium chairmen and invited lecturers were able to obtain support from their own sources. And Professor Lowdin kindly offered to publish contributed papers in the International Journal of Quantum Chemistry as Proceedings of the Congress. For all of these favours I am grateful beyond expressing. The members of the Organizing Committee and the Sub-committees, the Funds Committee, and the Finance Committee spent much time organizing this congress, and we are indebted to the administration bureaus of both the Science Council of Japan and the Chemical Society of Japan for their hard work, as well as that of the Kyoto International Conference Hall. Deep appreciation is due to all of these people. I myself am firmly confident of the significance of this international meeting, supported as it is by the good will and exertion of so many people. But whether it is truly significant or not depends also on what is contained in the meetings and what arises from them. For the cooperation of all participants through their presentations and discussion, and for the efforts of session chairpersons, I should like to express thanks in advance. Quantum chemistry has kept pace with the development of the chemical sciences and now serves as a foundation in every area. This is a logical consequence, and means that chemistry is developing as it should. So an important question is: What position does quantum chemistry actually hold now? We can, happily, make the following statement: --- now, the chemist's dream of being able to calculate the structure and property of a given compound or the velocity of a given reaction with only paper and pencil is slowly but surely approaching realization. In fact, the pertinent question now is, to what extent will chemistry, which so far has been a science of a strongly empirical nature, attain a nonempirical character? Simultaneously, it is now time to ask, to what degree will the nonempirical character of quantum chemistry be utilized for the purpose of advancing empirical chemistry? In these ways quantum chemistry will function both theoretically and methodologically. The remarkable recent progress of quantum chemistry is of course mainly due to methodological advancement, but it is also a result of improvements in physical measurement techniques and in high-speed computers. We are so encouraged by these circumstances as to unhesitatingly introduce quantum-chemical ways of thinking into OPENING ADDRESS ix every field of science which relates to chemical phenomena. The propriety of such an idea will be obvious if you think, for instance, what a great influence Professor Mulliken's concept of charge-transfer has exerted on various fields of pure and applied science. Thus new quantum-chemical concepts will accordingly be required to interpret future discoveries. Conversely, it is even expected that new quantum chemical ideas will lead to new discoveries. To be ready for this event, our strenuous effo~t~are required. It will be helpful to establish quantum-chemicaf~concepts as having distinct theoretical bases, and efforts in this direction should soon be fruitful. It may even happen that an idea born as a result of such efforts, although it may be considered trifling by quantum chemists, will entirely change the historical flow of chemistry. What is more, such events will frequently occur from now on. Many jewels lie underground to be discovered by our efforts. If young quantum chemists with big dreams continue their research rigorously with confidence, outstanding results will surely be obtained. And so at this tune I would like to pass on my own dream, which I myself will never realize hereafter, to the young participants in this congress. Some of the most important future aspects of chemistry will necessarily proceed in a nonempirical direction. The role of quantum chemistry in such development will of course become more and more important. I hope and expect that this congress will significantly contribute to the development of chemistry in this direction. At the same time, we must attend to unexplored branches of chemistry, peripheral areas in particular. These can not be treated by analogy from experience and they are far beyond nonempirical rationalization. As a practical example, modern chemistry is faced with the great task of treating various problems of earth and mankind. In this connection, quantum chemical theories will produce new principles concerning the conversion of materials and energies. It is hoped that quantum chemists, not limited to this example, will become carefully but boldly concerned with the multifarious problems in the frontier fields. Quantum chemistry is expected to further strengthen the connection between various fields of science other than chemistry, thus deepening its interdisciplinary colour. Activity which is not confined to the frame of chemistry would be desirable. In this sense we expect the scope of discussions at this congress as well as the meaning of "quantum chemistry" used here will never be understood only in a limited or narrow sense. On the basis of this idea, the prospects of quantum chemistry seem to be bright and broad, heading toward a vast expanse like an ocean of youthful energy. I believe not a few people agree with me that such a view is not too optimistic. To all participants, particularly those from abroad, I wish to express a hearty welcome. We feel it our duty to exert ourselves during x OPENING ADDRESS this congress to demonstrate to you the significance of your attendance, in return for your generous cooperation. May we all have a good and frui t ful time. Thank you for your attention! WELCOME ADDRESS K. Husimi, President of Science Council of Japan Mr. Chairman, Ladies and Gentlemen, On the occasion of opening the Third International Congress of Quantum Chemistry I am honored with the chance of saying a few words on behalf of the sponsors. First of all, I would like to extend my hearty welcome not only to Prof. Lowdin, President of the International Academy of Quantum Molecular Science and executive members of the Academy but also to all the participating scientists in this Congress who have come over to Japan from every continent. At the same time I cannot forget to express my heartfelt thanks to all the people concerned for their cooperation in arranging the Congress. Chemistry is by nature an extensive discipline built up solely by a series of accumulated results from experimental laboratory work on chemical reaction. It belonged to a section of science characterized as most empirical and, nevertheless, gave birth to the modern atomic theory. When quantum mechanics appeared and developed to some extent, the foundation was firmly laid on which the nature of interactions and bindings of atoms and molecules could be accounted for solely on the theoretical considerations. The significance of quantum mechanics to chemistry is now accepted universally and provides a widely applicable methodology for attacking the problems of chemical phenomena. Chemistry and physics which had originally been brought up differently from each other have become unified into the single discipline of molecular science. In the center of this science is placed quantum chemistry, which has more and more frequently has been applied to wider range of problems including those encountered in biology, pharmacy, medicine and engineering. Its development is really remarkable. This Congress will deal with such themes as recently developed methods of quantum chemistry; newly cultivated sections of molecular fusion, fission and reciprocal action; remarkably expanded area of xi K. Fukui and B. Pulli1Uln (eds.), Horizons of Quantum Chemistry, xi - xii. Copyright © 1980 by D. Reidel Publishing Company.
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