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, 1918II. Pullman, Bernard, 1919III. International Academy of Quantum Molecular Science. IV. Title. QD462.AI157 1979 541.2'8 80-12124 e-ISBN-13:978-94-009-9027-2 ISBN-13: 978-94-009-9029-6 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 K. Husimi Y. Yukawa P.-O. L6wdin vii xi xiii xv SYMPOSIUM I. NEW APPROACHES IN QUANTUM CHEMICAL METHODOLOGY Chairman: M. Kotani M. Kotani INTRODUCTION TO SYMPOSIUM I R. G. Parr DENSITY FUNCTIONAL THEORY OF ATOMS AND MOLECULES O. Goscinski SOME RECENT ADVANCES IN THE USE OF PROPAGATOR METHODS IN QUANTUM CHEMISTRY. FROM AMO TO AGP F. A. Matsen and C. J. Nelin THE UNITARY GROUP FOffi1ULATION OF THE MANY-ELECTRON PROBLEM 3 5 17 37 SYI1POSIUM II. BOND FORMATION AND BREAKING Chairman: M. Simonetta Simonetta BOND FO~1ATION AND BREAKING: THE HEART OF CHEMISTRY R. F. W. Bader QUANTUM TOPOLOGY R. E. Wyatt QUANTUM MECHANICAL STUDY OF CHEMICAL REACTION DYNAMICS til. 51 57 63 SYf-1POSIUM III. MOLECULAR INTERACTIONS Chairman: J. Koutecky J. Koutecky INTRODUCTORY REMARKS TO SYMPOSIUM III: MOLECULAR INTERACTIONS 89 TABLE OF CONTENTS vi 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 R. A. Marcus INTRAMOLECULAR DYNAMICS: REGULAR AND STOCHASTIC VIBRATIONAL STATES OF MOLECULES D. P. Craig INTERACTIONS BETWEEN CHIRAL MOLECULES: DISCRIMINATING INTERACTIONS 91 107 123 SYMPOSIUM IV. NEW FIELDS OF MOLECULAR SPECTROSCOPY Chairman: J. A. Pople J. A. Pople NEW FIELDS IN MOLECULAR SPECTROSCOPY T. Oka MOLECULAR SPECTROSCOPY USING INFRARED LASERS: A STUDY OF RADIATIVE AND COLLISIONAL PROCESSES P. W. Atkins MOLECULES AS SOURCES 147 151 169 SYMPOSIUM V. LARGE MOLECULES OF BIOLOGICAL IMPORTANCE Chairman: R-O. L6wdin F.-O. L6wdin THE SIZE-CONSISTENCY PROBLEM FOR LARGE MOLECULES A. Veillard, A. Dedieu and M.-M. Rohmer THEORETICAL STUDIES OF THE STRUCTURE OF HEME MODELS M. V. Basilevsky, G. N. Gerasimov, S. I. Petrochenko, V. A. Tikhomi