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QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS Basic Problems and Model Systems Progress in Theoretical Chemistry and Physics Volume 2 Honorary Editors: William N. Lipscomb (Harvard, MA, USA) Ilya Prigogine (Brussels, Belgium) ExecutiveEditors : Jean Maruani (Paris, France) Stephen Wilson (Oxon, UK) Advisory Editors: Hans Agren (Stockholm, Sweden) David Avnir (Jerusalem, Israel) Jerzy Cioslowski (Tallahassee, FL, USA) Raymond Daudel (Paris, France) K.U. Gross (Würzburg, Germany) W.F. van Gunsteren (Zürich, Switzerland) Kimihiko Hirao (Tokyo, Japan) Ivan Hubaç (Bratislava, Slovakia) Melvyn P. Levy (New Orleans, LA, USA) Gulzari L. Malli (Burnaby, Canada) Roy McWeeny (Pisa, Italy) Paul G. Mezey (Saskatoon, Canada) M.A.C. Nascimento (Rio, Brazil) Jacek Rychlewski (Poznan, Poland) Steven D. Schwartz (New York, NY, USA) Yves G. Smeyers (Madrid, Spain) Sandor Suhai (Heidelberg, Germany) Orlando Tapia (Uppsala, Sweden) Peter R. Taylor (San Diego, CA, USA) R. Guy Woolley (Nottingham, UK) Quantum Systems in Chemistry and Physics Volume 1 Basic Problems and Model Systems Granada, Spain, 1998 Edited by Alfonso Hernández-Laguna Estación Experimental del Zaidín (C.S.I.C.), Granada, Spain Jean Maruani Laboratoire de Chimie Physique (C.N.R.S.), Paris, France Roy McWeeny Universita di Pisa, Pisa, Italy and Stephen Wilson Rutherford Appleton Laboratory, Oxfordshire, United Kingdom KLUWER ACADEMIC PUBLISHERS NEW YORK / BOSTON / DORDRECHT / LONDON / MOSCOW eBook ISBN: Print ISBN: 0-306-46941-3 0-792-35969-0 ©2002 Kluwer Academic Publishers New York, Boston, Dordrecht, London, Moscow Print ©2000 Kluwer Academic Publishers London All rights reserved No part of this eBook may be reproduced or transmitted in any form or by any means, electronic, mechanical, recording, or otherwise, without written consent from the Publisher Created in the United States of America Visit Kluwer Online at: and Kluwer's eBookstore at: http://kluweronline.com http://ebooks.kluweronline.com Progress in Theoretical Chemistry and Physics A series reporting advances in theoretical molecular and material sciences, including theoretical, mathematical and computational chemistry, physical chemistry and chemical physics Aim and Scope Science progresses by a symbiotic interaction between theory and experiment: theory is used to interpret experimental results and may suggest new experiments; experiment helps to test theoretical predictions and may lead to improved theories. Theoretical Chemistry (including Physical Chemistry and Chemical Physics) provides the conceptual and technical background and apparatus for the rationalisation of phenomena in the chemical sciences. It is, therefore, a wide ranging subject, reflecting the diversity of molecular and related species and processes arising in chemical systems. The book series Progress in Theoretical Chemistry and Physics aims to report advances in methods and applications in this extended domain. It will comprise monographs as well as collections of papers on particular themes, which may arise from proceedings of symposia or invited papers on specific topics as well as initiatives from authors or translations. The basic theories of physics – classical mechanics and electromagnetism, relativity theory, quantum mechanics, statistical mechanics, quantum electrodynamics – support the theoretical apparatus which is used in molecular sciences. Quantum mechanics plays a particular role in theoretical chemistry, providing the basis for the valence theories which allow to interpret the structure of molecules and for the spectroscopic models employed in the determination of structural information from spectral patterns. Indeed, Quantum Chemistry often appears synonymous with Theoretical Chemistry: it will, therefore, constitute a major part of this b