Quantum Theory
Physical chemists approach their problems from two broadly different points of view. The first three chapters emphasized gas laws and chemical thermodynamics and adopted a macroscopic viewpoint; the systems described were of ordinary size, comprising roug
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William H. Cropper
Mathematica® Computer Programs for Physical Chemistry With 11 Illustrations and a
,
Springer
EXIRA
MATERIALS extras.springer.com
William H. Cropper Department of Chemistry St. Lawrence University Canton, NY 13617, USA Cover illustration: Three-dimensional plot of a potential-energy surface for a chemical reaction of the kind A + B -> AB + C using the program Leps described in Chapter 11. The calculation method is that of London, Eyring, Polanyi, and Sato.
Library of Congress Cataloging-in-Publication Data Cropper, William H. Mathematica® Computer programs for physical chemistry / William H. Cropper. p. ern. Includes index.
Additional material to this book can be downloaded from http://extras.springer.com. ISBN 978-0-387-98337-0 (softcover : alk. paper) I. Chemistry, Physical and theoretical-Computer programs. I. Title. QD455.3.E4C76 1998 541.3'0285'53-dc21
97-34136
Printed on acid-free paper. ISBN 978-0-387-98337-0
e-ISBN-13: 978-1-4612-2204-0
001: 10.1 007/978-1-4612-2204-0 Mathematica is a registered trademark of Wolfram Research, Inc.
© 1998 Springer-Verlag New York, Inc.
All rights reserved. This work may not be translated or copied in whole or in part without the written permission of the publisher (Springer-Verlag New York, Inc., 175 Fifth Avenue, New York, NY 10010, USA), except for brief excerpts in connection with reviews or scholarly analysis. Use in connection with any form of information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed is forbidden. The use of general descriptive names, trade names, trademarks, etc., in this publication, even if the former are not especially identified, is not to be taken as a sign that such names, as understood by the Trade Marks and Merchandise Marks Act, may accordingly be used freely by anyone. Production coordinated by Chernow Editorial Services, Inc., and managed by Francine McNeill; manufacturing supervised by Joe Quatela. Typeset by Asco Trade Typesetting Ltd., Hong Kong. 9 8 7 6 5 432 1 ISBN 978-0-387-98337-0
SPIN 10645072
Preface
Physical chemistry is a science of theories, concepts, and lengthy calculations. To the student the theories and concepts are likely to be more inspiring than the calculations, but that need no longer be the case. With the advent of computer hardware and software, the tedium of calculational work has largely been overcome. Complicated calculations are now accessible to the student through computer programs, and they can become as much a part of the learning experience as the theories and concepts. This book acquaints you with that pleasant state of affairs by introducing more than 140 computer programs that perform the essential calculations of physical chemistry efficiently and painlessly. Calculational methods covered include those for integrating systems of differential equations, solving system
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