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This book deals with a central topic at the interface of chemistry and physics- the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end of chapter problems are included in order to illustrate the theory and its connection to chemical problems.
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Theories of Molecular Reaction Dynamics
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Theories of Molecular Reaction Dynamics The Microscopic Foundation of Chemical Kinetics
Niels Engholm Henriksen and Flemming Yssing Hansen Department of Chemistry Technical University of Denmark
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Great Clarendon Street, Oxford OX2 6DP Oxford University Press is a department of the University of Oxford. It furthers the University’s objective of excellence in research, scholarship, and education by publishing worldwide in Oxford New York Auckland Cape Town Dar es Salaam Hong Kong Karachi Kuala Lumpur Madrid Melbourne Mexico City Nairobi New Delhi Shanghai Taipei Toronto With offices in Argentina Austria Brazil Chile Czech Republic France Greece Guatemala Hungary Italy Japan Poland Portugal Singapore South Korea Switzerland Thailand Turkey Ukraine Vietnam Oxford is a registered trade mark of Oxford University Press in the UK and in certain other countries Published in the United States by Oxford University Press Inc., New York c Niels Engholm Henriksen and Flemming Yssing Hansen, 2008 The moral rights of the authors have been asserted Database right Oxford University Press (maker) First published 2008 All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, without the prior permission in writing of Oxford University Press, or as expressly permitted by law, or under terms agreed with the appropriate reprographics rights organization. Enquiries concerning reproduction outside the scope of the above should be sent to the Rights Department, Oxford University Press, at the address above You must not circulate this book in any other binding or cover and you must impose this same condition on any acquirer British Library Cataloguing in Publication Data Data available Library of Congress Cataloging in Publication Data Data available Typeset by the authors using LATEX Printed in Great Britain on acid-free paper by Biddles Ltd., King’s Lynn, Norfolk ISBN 978–0–19–920386–4 3 5 7 9 10 8 6 4 2
Preface This book focuses on the basic concepts in molecular reaction dynamics, which is the microscopic atomic-level description of chemical reactions, in contrast to the macroscopic phenomenological description known from chemical kinetics. It is a very extensive field and we have obviously not been able, or even tried, to make a comprehensive treatment of all contributions to this field. Instead, we limited ourselves to give a reasonable coherent and systematic presentation of what we find to be central and important theoretical concepts and developments, which should be useful for students at the graduate or senior undergraduate level and for researchers who want to enter the field. The purpose of the book is to bring about a deeper understanding of