Relativistic Methods for Chemists
Relativistic Methods for Chemists, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences
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CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 10
Series Editor:
JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A.
For further volumes: http://www.springer.com/series/6918
Relativistic Methods for Chemists Edited by
Maria Barysz Nicolaus Copernicus University, Toru´n, Poland
Yasuyuki Ishikawa University of Puerto Rico, San Juan, USA
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Editors Prof. Maria Barysz Nicolaus Copernicus University Inst. Chemistry Dept. Quantum Chemistry Gagarin Street 7 87-100 Toru´n Poland [email protected]
Prof. Yasuyuki Ishikawa University of Puerto Rico Dept. Chemistry P.O. Box 23346 San Juan PR 00931-3346 USA [email protected]
ISBN 978-1-4020-9974-8 e-ISBN 978-1-4020-9975-5 DOI 10.1007/978-1-4020-9975-5 Springer Dordrecht Heidelberg London New York Library of Congress Control Number: 2010926093 c Springer Science+Business Media B.V. 2010 No part of this work 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, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Cover design: WMXDesign GmbH Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
PREFACE
Relativistic effects are responsible for a number of well-known chemical phenomena. For instance, the effect on the adsorption energy of carbon monoxide on platinum low-index surfaces is so pronounced that the adsorption energy cannot be described by non-relativistic theory based on the Schr¨odinger equation. Relativistic effects on Pt–C bond shortening and CO adsorption energy obtained in calculations that include the relativistic correction, and corresponding calculations that exclude the correction, are found dramatic. The adsorption energy increases by about 50% when relativity is included. They point up the importance of accounting for relativistic effects in a general theory of atomic and molecular electronic structure. In the last 3 decades, a great deal of effort has been expended to develop quasirelativistic and fully relativistic electronic structure theory to account for these chemical phenomena. With the increasing use of quasi-relativistic and fully relativistic quantum chemical calculations on heavy-atom-containing molecules, there is an obvious need to provide experts’ reviews of the concept and computational methods. This volume has the ambitious aim of addressing both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The book will include chapters covering basic theory, computational methods, and experimental aspects of interest for chemists. It describes the essential details of the theoretical methods to account
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