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Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
E-Book Content
A Specialist Periodical Report
Theoretical Chemistry Volume 3 A Review of the Literature Published up to the End of 1976
Senior Reporters
R. N. Dixon, Department of Theoretical Chemistry, Universify of Bristol C. Thomson, Department of Chemistry, University of St. Andrews Reporters
D. G. Bounds, Universify of Manchester lnsfifufe of Science and Technology A. Hinchliffe, Universify of Manchesfer lnsfifute of Science and Technology 1. L. Robertson, University of York A. J. Stone, University of Cambridge
The Chemical Society Burlington House, London, WIV OBN
British Library Cataloguing in Publication Data Theoretical Chemistry Vol. 3qChemical Society. Specialist periodical reports). 1. Chemistry, Physical and theoretical I. Dixon, Richard Newland IT. Thomson, Colin 111. Series 541’.2 QD453.2 73-9291 1 ISBN 0-85 186-774-X ISSN 0305-9995
Copyright 0 1978 The Chemical Society All Rights Reserved No part of this book may be reproduced or transmitted in any form or by any means -graphic electronic, including photocopying, recording, taping or information storage and retrieval systems - without written permission from The Chemical Society
Printed in Great Britain by Adlard and Son Limited Bartholomew Press, Dorking
Foreword
This third volume of the Specialist Periodical Reports on Theoretical Chemistry continues the coverage of the subject outlined in the foreword to the first volume, and includes topics which have not previously been reviewed in this series. The survey of calculations on molecules containing five or six atoms bridges the gap between the subject matter covered by Thomson and by Duke in Volume 2. The theory of chemical reaction rates is still at a much more qualitative level of development than theories of molecular properties, but recent advances have made a considerable impact on organic chemistry. Stone gives a very comprehensive account of theories of organic reactions, with particular emphasis on models which can lead to predictions of relative rates of reactions. Hinchliffe and Bounds review in detail the calculation of the electric and magnetic properties of molecules. Finally, the use of pseudopotentials in molecular calculations is extending the range of ab initio calculation to molecules containing heavy atoms, and Dixon and Robertson survey this rapidly growing field. As in previous volumes the Reporters have not attempted to restrict themselves to SI units, but conversion factors to SI units are gi