The theory of intermolecular forces:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Oxford
Oxford Univ. Press
2013
|
| Ausgabe: | 2. ed. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Previous ed.: Oxford: Clarendon, 1996. Hier auch später erschienene, unveränderte Nachdrucke |
| Beschreibung: | XI, 339 S. Ill., graph. Darst. |
| ISBN: | 9780199672394 |
Internformat
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| 245 | 1 | 0 | |a The theory of intermolecular forces |c Anthony J. Stone |
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Datensatz im Suchindex
| _version_ | 1804150178745155584 |
|---|---|
| adam_text | Titel: The theory of intermolecular forces
Autor: Stone, A. J. (Anthony J.)
Jahr: 2013
Contents
1 Introduction 1
1.1 The evidence for intermolecular forces 1
1.2 Classification of intermolecular forces 4
1.3 Potential energy surfaces 6
1.4 Coordinate Systems 8
2 Molecules in Electric Fields 13
2.1 Molecular properties: multipole moments 13
2.2 The energy of a molecule in a non-uniform electric field 21
2.3 Polarizabilities 24
2.4 Hyperpolarizabilities 30
2.5 The response to oscillating electric fields 31
2.6 Symmetry properties of multipole moments and polarizabilities 34
2.7 Change of origin 39
3 Electrostatic Interactions between Molecules 43
3.1 The electric field of a molecule 43
3.2 Multipole expansion in cartesian form 45
3.3 Spherical tensor formulation 47
3.4 Examples 52
4 Perturbation Theory of Intermolecular Forces at Long Range 57
4.1 Introduction 57
4.2 The induction energy 59
4.3 The dispersion energy 64
5 Ab Initio Methods 74
5.1 Introduction 74
5.2 Electron correlation 75
5.3 Density functional theory 78
5.4 Basis sets 79
5.5 Calculation of molecular properties 83
5.6 The supermolecule method 87
5.7 Density functional theory for interaction energies 92
5.8 Semi-empirical methods 95
5.9 Potential energy surfaces 95
5.10 Energy decomposition analysis 96
6 Perturbation Theory of Intermolecular Forces at Short Range 100
6.1 Introduction 100
6.2 Symmetrie perturbation methods 106
x Contents
6.3 Symmetry-adapted perturbation theories 110
6.4 The SAPT method 117
7 Distributed Multipole Expansions 122
7.1 Convergence of the multipole expansion 122
7.2 Distributed multipole expansions 123
7.3 Distributed multipole analysis 124
7.4 Other distributed-rnultipole methods 128
7.5 Simplified distributed multipole descriptions 130
7.6 Examples 131
7.7 Symmetry and distributed multipoles 135
7.8 Point-charge modeis 136
8 Short-Range Effects 141
8.1 The electrostatic energy at short ränge: Charge penetration 141
8.2 The exchange-repulsion energy 146
8.3 The second-order energy at short ränge 147
8.4 The hydrogen bond 153
8.5 Halogen bonds 157
9 Distributed Polarizabilities 159
9.1 The Applequist model 161
9.2 Distributed polarizabilities 166
9.3 Computation of distributed polarizabilities 170
9.4 The induction energy in a distributed polarizability description 176
9.5 Distributed dispersion interactions 179
10 Many-body Effects 182
10.1 Non-additivity of the induction energy 182
10.2 Many-body terms in the dispersion energy 187
10.3 Many-body terms in the repulsion energy 190
10.4 Other many-body effects 190
10.5 Intermolecular forces in a medium 191
11 Interactions Involving Excited States 194
11.1 Resonance interactions and excitons 194
11.2 Distributed transition moments 197
11.3 Interactions involving open-shell Systems 199
12 Practical Models for Intermolecular Potentials 201
12.1 Potentials for atoms 202
12.2 Model potentials for molecules 209
12.3 Dependence on internal coordinates 219
12.4 A case study: potentials for water 225
12.5 Coarse-grained modeis 229
12.6 Calculation of energy derivatives 229
12.7 Derivatives with respect to orientation 231
Contents xi
13 Theory and Experiment 240
13.1 Properties of individual molecules 240
13.2 Validation of intermolecular potentials by experimental methods 244
13.3 Simulation methods 247
13.4 Spectroscopic methods 249
13.5 Molecular beam scattering 260
13.6 Measurements on liquids and solids 263
Appendix A Cartesian Tensors 267
A. 1 Basic definitions 267
Appendix B Spherical Tensors 271
B.l Spherical harmonics 271
B.2 Rotations of the coordinate System 273
B.3 Spherical tensors 274
B.4 Coupling of wavefunctions and spherical tensors 275
Appendix C Introduction to Perturbation Theory 277
C.l Non-degenerate perturbation theory 277
C.2 The resolvent 280
C.3 Degenerate perturbation theory 280
C.4 Time-dependent perturbation theory 281
Appendix D Conversion Factors 283
D.l Multipole moments 283
D.2 Polarizabilities 284
D.3 Dispersion coefficients 284
Appendix E Cartesian-Spherical Conversion Tables 285
Appendix F Interaction Functions 291
References 298
Author Index 324
Index 331
|
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| ctrlnum | (OCoLC)830008735 (DE-599)BSZ373424493 |
| dewey-full | 541.226 |
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| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| edition | 2. ed. |
| format | Book |
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| id | DE-604.BV040895213 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:34:48Z |
| institution | BVB |
| isbn | 9780199672394 |
| language | English |
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| physical | XI, 339 S. Ill., graph. Darst. |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| publisher | Oxford Univ. Press |
| record_format | marc |
| spelling | Stone, Anthony J. Verfasser aut The theory of intermolecular forces Anthony J. Stone 2. ed. Oxford Oxford Univ. Press 2013 XI, 339 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Previous ed.: Oxford: Clarendon, 1996. Hier auch später erschienene, unveränderte Nachdrucke Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Elektrostatische Wechselwirkung (DE-588)4329545-9 gnd rswk-swf Zwischenmolekulare Kraft (DE-588)4191346-2 gnd rswk-swf Zwischenmolekulare Kraft (DE-588)4191346-2 s Elektrostatische Wechselwirkung (DE-588)4329545-9 s DE-604 Theoretische Chemie (DE-588)4185098-1 s 1\p DE-604 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025874794&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Stone, Anthony J. The theory of intermolecular forces Theoretische Chemie (DE-588)4185098-1 gnd Elektrostatische Wechselwirkung (DE-588)4329545-9 gnd Zwischenmolekulare Kraft (DE-588)4191346-2 gnd |
| subject_GND | (DE-588)4185098-1 (DE-588)4329545-9 (DE-588)4191346-2 |
| title | The theory of intermolecular forces |
| title_auth | The theory of intermolecular forces |
| title_exact_search | The theory of intermolecular forces |
| title_full | The theory of intermolecular forces Anthony J. Stone |
| title_fullStr | The theory of intermolecular forces Anthony J. Stone |
| title_full_unstemmed | The theory of intermolecular forces Anthony J. Stone |
| title_short | The theory of intermolecular forces |
| title_sort | the theory of intermolecular forces |
| topic | Theoretische Chemie (DE-588)4185098-1 gnd Elektrostatische Wechselwirkung (DE-588)4329545-9 gnd Zwischenmolekulare Kraft (DE-588)4191346-2 gnd |
| topic_facet | Theoretische Chemie Elektrostatische Wechselwirkung Zwischenmolekulare Kraft |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025874794&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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