The New World of Quantum Chemistry: Proceedings of the Second International Congress of Quantum Chemistry Held at New Orleans, U.S.A., April 19–24, 1976 PDF
Preview The New World of Quantum Chemistry: Proceedings of the Second International Congress of Quantum Chemistry Held at New Orleans, U.S.A., April 19–24, 1976
THE NEW WORLD OF QUANTUM CHEMISTRY ACADEMIE INTERNATIONALE DES SCIENCES MOLECULAIRES QUANTIQUES INTERNATIONAL ACADEMY OF QUANTUM MOLECULAR SCIENCE THE NEW WORLD OF QUANTUM CHEMISTRY PROCEEDINGS OF THE SECOND INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY HELD AT NEW ORLEANS, U.S.A., APR ILl 9 _ 2 4, 1976 Edited by BERNARD PULLMAN lnstitut de Biologie Physico-Chimique, Fondation Edmond de Rothschild, Paris and ROBERT PARR Chemistry Department, University of North Carolina, Chapel Hill, U.S.A. D. REIDEL PUBLISHING COMPANY DOll.DRECHT-HOLLAND / BOSTON-U.S.A. Library of Congress Cataloging in Publication Data International Congress of Quantum Chemistry, 2d, New Orleans, 1976. The new world of quantum chemistry. At head of title: International Academy of Quantum Molecular Science. Includes bibliographies. 1. Quantum chemistry-Congresses. I. Pullman, Bernard, 1919- II. Parr, Robert G., 1921- III. International Academy of Quantum Molecular Science. IV. Title. QD462.A1I57 1976 541'.28 76-43051 ISBN -13:978-94-010-1525-7 e-ISBN-13:978-94-010-1523-3 DOl: 10.1007/978-94-010-1523-3 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. Lincoln Building, 160 Old Derby Street, Hingham, Mass. 02043, U.S.A. All Rights Reserved Copyright © 1976 by D. Reidel Publishing Company, Dordrecht, Holland Softcover reprint of the hardcover 1st edition 1976 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 Prof. B. Pullman OPENING REMARKS VII ACKNOWLEDGMENTS IX SYMPOSIUM I - FOUNDATIONS OF QUANTUM CHEMISTRY (Chairman: K. Ruedenberg) R. McWeeny PRESENT STATUS OF THE CORRELATION PROBLEM 3 R. Daudel QUANTUM MECHANICAL FACETS OF CHEMICAL BONDS 33 Y. Ohm PROPAGATOR THEORY OF ATOMIC AND MOLECULAR STRUCTURE 57 SYMPOSIUM II - MOLECULAR SCATTERING (Chairman: J.O. Hirschfelder) J.O. Hirschfelder QUANTIZED VORTICES IN MOLECULAR SCATTERING 81 W.H. Miller RECENT DEVELOPMENTS IN SEMICLASSICAL MECHANICS: EIGENVALUES AND REACTION RATE CONSTANTS 87 R.D. Levine ENERGY CONSUMPTION AND ENERGY DISPOSAL IN ELEMENTARY CHEMICAL REACTIONS 103 SYMPOSIUM III - QUANTUM ORGANIC CHEMISTRY AND BEYOND (Chairman: B. 'Pullman) B. Pullman INTRODUCTION 133 VI TABLE OF CONTENTS G.G. Hall COMPUTATIONAL METHODS FOR LARGE MOLECULES 137 A. Pullman THE SOLVENT EFFECT: RECENT DEVELOPMENTS 149 R.E. Christoffersen and R.P. Angeli QUANTUM PHARMACOLOGY 189 SYMPOSIUM IV - POTENTIAL SURFACES, TRANSITION STATES, AND INTERMEDIATES IN CHEMICAL AND PHOTOCHEMICAL PROCESSES (Chairman: M. Karplus) S.D. Peyerimhoff and R.J. Buenker CALCULATION OF POTENTIAL SURFACES FOR GROUND AND EXCITED STATES 213 1. Salem TRANSITION STATES AND REACTION MECHANISMS IN ORGANIC CHEMISTRY 241 SYMPOSIUM V - SURFACE QUANTUM CHEMISTRY AND CATALYSIS (Chairman: K. Fukui) K. Fukui INTRODUCTORY REMARKS ON THE QUANTUM THEORY OF CATALYSIS AND RELATED SURFACE PHENOMENA 273 J. Koutecky METHODS FOR SURFACE QUANTUM CHEMISTRY 279 J. R. Schrieffer THE CHEMISORPTION BOND 305 K.H. Johnson MOLECULAR CLUSTERS AND CATALYTIC ACTIVITY 317 OPENING REMARKS Professor Bernard PULLMAN President of the International Academy of Quantum Molecular Science Ladies and Gentlemen, my dear colleagues, It is a 8reat honor and pleasure for me to inaugurate offi ciall~ the 2~ International Congress of Quantum Chemistry. Like the 1 t one which was held 3 years ago in Menton, France, this Congress is organized under the auspices of the International Academy of Quantum Molecular Science. It translates into action one of the major aims of the Academy which is to stimulate con tacts, collaboration and friendship between quantum-molecular scientists at the International level, whatever be their fields of interest. At this particular period when the scientific ex changes become rather difficult, because of the strong increase in the costs of transportation and an unfortunate concommitant decrease in the funds available from public sources for scientific research in general, this gathering of quantum molecular scien tists of widely distributed interests seems an especially well come venture. The development of the applications of quantum mechanical concepts, theories and methodologies to broader and new fields of exploration is a continuous and striking phenomenon. Considered originally as limited essentially to the field of che mistry, the quantum theories are now flowing freely through bio logy, pharmacology, solid state physics etc. From studies of mo lecules in free space they evoluate more and more towards the study of molecules in their environments. The programm of the pre sent meeting testifies to this extension and broadening. We do not doubt that the encounters which will occur here, the exchanges of ideas and informations will stimulate new developments and new collaborations. It is my pleasant duty to thank my colleagues of the Scienti fic Organizing Commitee of the Academy for their efforts and cpl- VIII OPENING REMARKS laboration in the establishment of the scientific program. Our next t.hanks are due to the Executive Commitee of the Congress and in particular to its chairman, Prof. Robert Parr, for the extre· mely efficient action which they have conducted for the sake of this organization and to the success of which many of us owe the possibility of being here. I believe that it may be more judi cious to reserve for the closing session of the Congress the ex pression of our appreciation to the Local Commitee and especially to its chairman, Prof. Politzer, for what looks like a most en tertaining and rich program of social and cultural events. Because of the material difficulties that I mentioned ear lier, we are less numerous here than we expected to be. Those of us who are present feel therefore particularly priviledged. We hope that this situation will have the possible advantage of ena bling deeper discussions and closer associations. I wish you all a profitable and pleasant stay. Institut de Biologie Physico-Chimique Laboratoire de Biochimie Theorique associe au C.N.R.S. 13, rue P. et M. Curie - 75005 Paris - ACKNOWLEDGMENTS Generous grants in support of this Congress were received from the National Science Foundation, the Petroleum Research Fund of the American Chemical Society, and the Energy Research and Development Administration. The United States Air Force kindly arranged trans portation for two invited speakers from Europe, through its Window on Science Program. Thanks also are due to several of the invited speakers for arranging their travel expenses from other sources, and to the Hewlett-Packard Corporation for sponsoring our first coffee break. I thank my fellow Executive Committee members, Professors John Pople, Klaus Ruedenberg and Peter Politzer, for much help in preparation for the Congress. Professor Politzer's contribution was enormous, for making the wonderful local arrangements. In this he was assisted by Professors Basil Anex and Robert Flurry, to whom we also are grateful. The Congress Secretary, Mrs. Shirley Ritter, labored hard toward the success of the Congress, for over a year. A very special thanks to her. ROBERT G. PARR Chairman of the Executive Committee SYMPOSIUM I. FOUNDATIONS OF QUANTUM CHEMISTRY Chairman R. Ruedenberg Department of Chemistry, Iowa State University Ames, Iowa, U.S.A. PRESENT STATUS OF THE CORRELATION PROBLEM R. McWeeny Department of Chemistry, The Um versi ty , Sheffield, U.K. 1. Introduction Almost exactly 10 years ago, at the Slater Symposium on Sanibel Island, I gave a review lecture [1] on "The Nature of Electron Correlation in Molecules". Since that time the output of papers and review articles on the so-called "correlation problem" has continued undiminished, but new perspectives have emerged and work in this area has, to some extent, been overshadowed by advances in other fields. To quote from a recent review [2] "Nowadays about 90\ of the quantum-mechanical calculations on molecules are performed by the self-cons1stent-field (SCF) method, using more or less extended sets of basis functions, without any consideration of the possible effects of correlation". There are, no doubt, two main reasons for this trend: (i) the ready avail ability of efficient SCF programmes, and (ii) the totally unexpected success of the resultant Hartree-Fock (or near-Hartree Fock) wave functions as a means of predicting molecular properties at a quantitative level. Nevertheless, even if it might now be considered a minority interest, important work on electron correlation is in progress and until it has reached fruition, probably within the next decade, "chemical accuracy" for systems of moderate size not be achieved. It is therefore again w~ll opportune to attempt a reappraisal and an exposition of current trends. 2. What is correlation? Even the concept of electron correlation presents difficulties: it may be approached in terms of the energy difference between an independent-particle.l1lodel (in which, by definition, correlation B. Pullman and R. Parr (eds.), The New World of Quantum Chemistry, 3-31.All Rights Reserved. Copyright © 1976 by D. Reidel Publishing Company, Dordrecht-Holland.
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