The World Of Quantum Chemistry: Proceedings Of The First International Congress Of Quantum Chemistry Held At Menton, France, July 4–10, 1973

THE WORLD OF QUANTUM CHEMISTRY The Duke de Broglie ACADEMIE INTERNATIONALE DES SCIENCES MOLECULAIRES QUANTIQUES INTERNATIONAL ACADEMY OF QUANTUM MOLECULAR SCIENCE THE WORLD OF QUANTUM CHEMISTRY PROCEEDINGS OF THE FIRST INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY HELD AT MENTON, FRANCE, JUL Y 4-10, 1973 Edited by RAYMOND DAUDEL Centre de Mecanique Ondulatoire Appliquee and BERNARD PULLMAN Institut de Biologie Physico-Chimique (Fondation Edmond de Rothschild) D. REIDEL PUBLISHING COMPANY DORDRECHT-HOLLAND / BOSTON-U .S.A. Library of Congress Catalog Card Number 73-91429 ISBN-13: 978-94-010-2158-6 e-ISBN-13: 978-94-010-2156-2 DOI: 10.1007/978-94-010-2156-2 Published by D. Reidel Publishing Company, P. O. Box 17, Dordrecht, Holland Sold and distributed in the U.S.A., Canada, and Mexico by D. Reidel Publishing Company, Inc. 306 Dartmouth Street, Boston, Mass. 02116, U.S.A. All Rights Reserved Copyright ©1974 by D. Reide! Publishing Company, Dordrecht-Holland Softcover reprint of the hardcover 1st edition 1974 No part of this book may be reproduced in any form, by print, photoprint, microfilm, or any other means, without written permission from the publisher TABLE OF CONTENTS Adresse du Due Louis de Broglie (Prix Nobe!) Alloeution du Professeur Raymond Daudel Seientifie Programme VII IX XIII PART 1/ METHODS OF QU ANTUM CHEMISTR Y (Chairman: Per-Olov Löwdin) c. The History of the XC( Method ERNEST R. DAVIDSON / Configuration Interaetion Deseription of Eleetron Correlation WLODZIMIERZ KOLOS / Some Problems of the Theory ofIntermoleeular Interaetions J. 3 SL A T E R / 17 31 PART II/ELECTRONIC STRUCTURE AND CONFORMATION OF MOLECULES (Chairman: Jaroslav Kouteeky) JAROSLAV KOUTECKY / Remarks on Caleulations of Moleeular Eleetronie Strueture Moleeular Orbital Theory of the Conformation of Small Organie 45 ~~ ~ J. POPLE / BERNARD PULLMAN / Conformational Studies in Quantum Bioehemistry 61 PART lill GENERAL THEORY OF CHEMICAL REACTIVITY (Chairman: Raymond Daudel) I Introduction to Symposium III: General Theory of Chemieal Reaetivity MAR TlN KARPL US / Quantum Meehanies of Simple Chemieal Reaetions KENICHI FUKUI / The Charge and Spin Transfers in Chemieal Reaetion Paths RA YMOND DAUDEL 93 101 113 PART IV I FORMATION AND EVOLUTION OF MOLECULAR EXCITED STATES (Chairman: Robert Parr) JOSHUA JORTNER Moleeular States E. HEILBRONNER and SHAUL MUKAMEL I Some Aspeets ofUPS I Preparation and Deeay of Exeited 145 211 VI TABLE OF CONTENTS PARTV IEFFECTS OF ENVIRONMENT ON THE BEHAVIOUR OF MOLECULES (Chairman: Alberte Pullman) ALBER TE PULLMAN A. D. BUCKINGHAM I Introduetory Remarks I Intermoleeular Forees and the Eleetrie and Magnetie Properties of Moleeules I Three Types ofPotential Needed in Predieting Conformations of Molecules in Solution and Their Use KEIJI MOROKUMA, SUEHIRO INATA, and w. A. LATHAN / Moleeular Interaetions in Ground and Excited States 239 253 OKT AY SINANOOL U 265 277 ADRESSE DU DUC LOUIS DE BROGLIE (PRIX NOBEL) Membre de l' Academie Fran~aise et de I'Academie Internationale des Sciences Mo!eculaires Quantiques En 1948 se tenait aParis, selon l'expression du Professeur Robert Mulliken, le Premier Colloque de Chimie Quantique d'apres guerre. Depuis cette date de nombreuses reunions du meme type furent organisees dans de nombreux pays. Aujourd'hui pour la premiere fois, s'ouvre une reunion qui par son ampleur et par sa structure, comportant cinq symposiums et huit sections functionnant en parallele, con