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Intermolecular Interactions:
Physical Picture,
Computational Methods
and Model Potentials
Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials I.G. Kaplan
2006 John Wiley & Sons, Ltd. ISBN: 0-470-86332-3
Intermolecular Interactions:
Physical Picture,
Computational Methods
and Model Potentials
Ilya G. Kaplan
Universidad Nacional Aut onoma de Mexico, Mexico
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Copyright 2006
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Library of Congress Cataloging-in-Publication Data
Kaplan,I.G.(Il’eiıa Grigor’evich)
[Vvedenie v teorieiıu mezhmolekuleiıarnykh vzaimodeæistviæi. English]
Intermolecular interactions : physical picture, computational methods and
model potentials / Ilya G. Kaplan.
p. cm.
Includes bibliographical references and index.
ISBN-13: 978-0-470-86332-9 (cloth : alk. paper)
ISBN-10: 0-470-86332-3 (cloth : alk. paper)
1.
Molecular dynamics. 2.
Intermolecular forces.
I. Title.
QD461.K29713 2006
541 . 394–dc22
2005021486
British Library Cataloguing in Publication Data
A catalogue record for this book is available from the British Library
ISBN-13 978-0-470-86332-9 (HB)
ISBN-10 0-470-86332-3 (HB)
Typeset in 10/12 Times by Laserwords Private Limited, Chennai, India
Printed and bound in Great Britain by TJ International, Padstow, Cornwall
This book is printed on acid-free paper responsibly manufactured from sustainable forestry
in which at least two trees are planted for each one used for paper production.
To my sons:
Grigori and Vassili
Contents
Preface
xi
1
Background Knowledge
1
1.1
The Subject and its Specificity
1
1.2
A Brief Historical Survey
4
1.3
The Concept of Interatomic Potential and Adiabatic
Approximation
11
1.4
General Classification of Intermolecular Interactions
17
References
21
2
Types of Intermolecular Interactions: Qualitative Picture
25
2.1
Direct Electrostatic Interactions
25
2.1.1
General expressions
25
2.1.2 Multipole moments
26
2.1.3 Multipole–multipole interactions
35
2.2
Resonance Interaction
39
2.3
Polarization Interactions
42
2.3.1
Induction interactions
42
2.3.2
Dispersion interactions
44
2.4
Exchange Interaction
50
2.5
Retardation Effects in Long-Range Interactions and the
Influence of Temperature
57
2.6
Relativistic (Magnetic) Interactions
63
2.7
Interaction Between Macroscopic Bodies
69
References
75
3
Calculation of Intermolecular Interactions
81
3.1
Large Distances
81
3.1.1
Derivation of the general expression for the multipole
expansion of the Coulomb interaction energy operator
81
3.1.2
Interaction energy of two atoms in S-states
87
3.1.3
Dispersion and induction interactions of molecular
systems
91

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