Methods in Computational Chemistry Volume 2 Relativistic Effects in
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METHODS IN COMPUTATIONAL CHEMISTRY
Volume 1 Electron Correlation in Atoms and Molecules Edited by Stephen Wilson Volume 2 Relativistic Effects in Atoms and Molecules Edited by Stephen Wilson
A Continuation Order Plan is available for this series. A continuation order will bring delivery of each new volume immediately upon publication. Volumes are billed only upon actual shipment. For further information please contact the publisher.
Methods in
Cotnputational Chetnistry
Volume 2 Relativistic Effects in Atoms and Molecules Edited by
STEPHEN WILSON Rutherford Appleton Laboratory Oxfordshire, England
Plenum Press • New York and London
Library of Congress Cataloging in Publication Data (Revised for vol. 2) Methods in computational chemistry. Includes bibliographies and indexes. Contents: v. \. Electron correlation in atoms and molecules / edited by Stephen Wilson. \. Chemistry-Data processing. I. Wilson, S. (Stephen), 1950542 87-7249 QD39.3.E46M47 1987 ISBN-13: 978-1-4612-8044-6 DOl: 10.1007/978-1-4613-0711-2
e-ISBN-13: 978-1-4613-0711-2
Personal computer software intended to supplement Chapter 4 of this volume (Pyykko) will be found on a diskette mounted inside the back cover. If your diskette is defective in manufacture or has been damaged in transit, it will be replaced at no charge if returned within 30 days of receipt to Managing Editor, Plenum Press, 233 Spring Street, New York, NY 10013. The publisher makes no warranty of any kind, expressed or implied, with regard to the software reproduced on the diskette or the accompanying documentation. The publisher shall not be liable in any event for incidental or consequential damages or loss in connection with, or arising out of, the furnishing, performance, or use of the software.
© 1988 Plenum Press, New York
Softcover reprint of the hardcover Ist edition 1988 A Division of Plenum Publishing Corporation 233 Spring Street, New York, N.Y. IO013 All rights reserved No part of this book may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording, or otherwise, without written permission from the Publisher
Contributors
Ian P. Grant, Department of Theoretical Chemistry, Oxford University, Oxford OXI 3TG, England Odd Gropen, Institute of Mathematical and Physical Sciences, The University of Troms0, 9000 Troms0, Norway Pekka Pyykko, Department of Chemistry, University of Helsinki, 00100 Helsinki, Finland H. M. Quiney, Department of Theoretical Chemistry, Oxford University, Oxford OXI 3TG, England Stephen Wilson,' Rutherford OXll OQX, England
Appleton
Laboratory,
Oxfordshire
From the Preface to Volume 1
Today the digital computer is a major tool of research in chemistry and the chemical sciences. However, although computers have been employed in chemical research since their very inception, it is only in the past ten or fifteen years that computational chemistry has emerged as a field of research in its own right. The computer has become an increasingly valuab
