Theories of molecular reaction dynamics: the microscopic foundation of chemical kinetics
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Oxford
Oxford Univ. Press
2012
|
| Edition: | 1. publ. in paperback |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Originally published: 2008 Includes bibliographical references and index |
| Physical Description: | XI, 378 S. graph. Darst. |
| ISBN: | 9780199203864 9780199652754 0199652759 |
Staff View
MARC
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| 100 | 1 | |a Henriksen, Niels Engholm |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Theories of molecular reaction dynamics |b the microscopic foundation of chemical kinetics |c Niels Engholm Henriksen and Flemming Yssing Hansen |
| 250 | |a 1. publ. in paperback | ||
| 264 | 1 | |a Oxford |b Oxford Univ. Press |c 2012 | |
| 300 | |a XI, 378 S. |b graph. Darst. | ||
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| 500 | |a Originally published: 2008 | ||
| 500 | |a Includes bibliographical references and index | ||
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Record in the Search Index
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|---|---|
| adam_text | Contents
Introduction
1
1.1
Nuclear
dynamics: the
Schrödinger
equation
5
1.2
Thermal equilibrium: the Boltzmann distribution
11
Further reading/references
14
Problems
14
PART I GAS-PHASE DYNAMICS
From microscopic to macroscopic descriptions
19
2.1
Cross-sections and rate constants
20
2.2
Thermal equilibrium
26
Further reading/references
32
Problems
32
Potential energy surfaces
35
3.1
The general topology of potential energy surfaces
36
3.2
Molecular electronic energies, analytical results
41
Further reading/references
49
Problems
50
Bimolecular reactions, dynamics of collisions
52
4.1
Quasi-classical dynamics
52
4.2
Quantum dynamics
87
Further reading/references
104
Problems
105
Rate constants, reactive flux
109
5.1
Classical dynamics 111
5.2
Quantum dynamics
129
Further reading/references
138
Bimolecular reactions, transition-state theory
139
6.1
Standard derivation
142
6.2
A dynamical correction factor
145
6.3
Systematic derivation
149
6.4
Quantum mechanical corrections
151
6.5
Applications of transition-state theory
155
χ
Contents
6.6 Thermodynamic
formulation
161
Further reading/references
164
Problems
164
7
Unimolecular reactions
169
7.1
True and apparent unimolecular reactions
170
7.2
Dynamical theories
176
7.3
Statistical theories
184
7.4
Collisional activation and reaction
197
7.5
Detection and control of chemical dynamics
199
Further reading/references
206
Problems
207
8
Microscopic interpretation of Arrhenius parameters
211
8.1
The pre-exponential factor
212
8.2
The activation energy
213
Problems
220
PART II CONDENSED-PHASE DYNAMICS
9
Introduction to condensed-phase dynamics
223
9.1
Solvation, the Onsager model
225
9.2
Diffusion and bimolecular reactions
229
Further reading/references
239
Problems
240
10
Static solvent effects, transition-state theory
241
10.1
An introduction to the potential of mean force
242
10.2
Transition-state theory and the potential of mean force
245
Further reading/references
261
11
Dynamic solvent effects, Kramers theory
262
11.1
Brownian motion, the
Langevin
equation
265
11.2
Kramers theory for the rate constant
268
11.3
Beyond Kramers, Grote-Hynes theory and MD
275
Further reading/references
286
Problems
287
PART III APPENDICES
Appendix A Statistical mechanics
291
A.I A system of non-interacting molecules
292
A.
2
Classical statistical mechanics
297
Further reading/references
303
Appendix
В
Microscopic reversibility and detailed balance
304
B.I Microscopic reversibility
304
B.2 Detailed balance
310
Further reading/references
312
Contents xi
Appendix
С
Cross-sections
in
various frames
313
C.I Elastic and inelastic scattering of two molecules
314
C.2 Reactive scattering between two molecules
324
Appendix
D
Classical mechanics, coordinate transformations
329
D.I Diagonalization of the internal kinetic energy
329
Further reading/references
336
Appendix
E
Small-amplitude vibrations, normal-mode coordinates
337
E.I Diagonalization of the potential energy
337
E.2 Transformation of the kinetic energy
339
E.3 Transformation of phase-space volumes
340
Further reading/references
342
Appendix
F
Quantum mechanics
343
F.I Basic axioms of quantum mechanics
343
F.2 Application of the axioms
—
examples
346
F.3 The flux operator
351
F.4 Time-correlation function of the flux operator
355
Further reading/references
359
Appendix
G An
integral
360
Appendix
H
Dynamics of random processes
363
H.I The Fokker-Planck equation
365
H.2 The Chandrasekhar equation
369
Further reading/references
371
Appendix I Multidimensional integrals, Monte Carlo method
372
I.I Random sampling and importance sampling
373
Further reading/references
375
Index
376
|
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| id | DE-604.BV040114914 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:17:12Z |
| institution | BVB |
| isbn | 9780199203864 9780199652754 0199652759 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-024971147 |
| oclc_num | 796212672 |
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| owner_facet | DE-703 DE-91G DE-BY-TUM |
| physical | XI, 378 S. graph. Darst. |
| publishDate | 2012 |
| publishDateSearch | 2012 |
| publishDateSort | 2012 |
| publisher | Oxford Univ. Press |
| record_format | marc |
| spelling | Henriksen, Niels Engholm Verfasser aut Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics Niels Engholm Henriksen and Flemming Yssing Hansen 1. publ. in paperback Oxford Oxford Univ. Press 2012 XI, 378 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Originally published: 2008 Includes bibliographical references and index Molecular dynamics Chemical reaction, Conditions and laws of Reaktionsdynamik (DE-588)4301792-7 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Reaktionskinetik (DE-588)4048655-2 gnd rswk-swf Reaktionsdynamik (DE-588)4301792-7 s Reaktionskinetik (DE-588)4048655-2 s Theoretische Chemie (DE-588)4185098-1 s DE-604 Hansen, Flemming Yssing Sonstige oth Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024971147&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Henriksen, Niels Engholm Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics Molecular dynamics Chemical reaction, Conditions and laws of Reaktionsdynamik (DE-588)4301792-7 gnd Theoretische Chemie (DE-588)4185098-1 gnd Reaktionskinetik (DE-588)4048655-2 gnd |
| subject_GND | (DE-588)4301792-7 (DE-588)4185098-1 (DE-588)4048655-2 |
| title | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics |
| title_auth | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics |
| title_exact_search | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics |
| title_full | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics Niels Engholm Henriksen and Flemming Yssing Hansen |
| title_fullStr | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics Niels Engholm Henriksen and Flemming Yssing Hansen |
| title_full_unstemmed | Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics Niels Engholm Henriksen and Flemming Yssing Hansen |
| title_short | Theories of molecular reaction dynamics |
| title_sort | theories of molecular reaction dynamics the microscopic foundation of chemical kinetics |
| title_sub | the microscopic foundation of chemical kinetics |
| topic | Molecular dynamics Chemical reaction, Conditions and laws of Reaktionsdynamik (DE-588)4301792-7 gnd Theoretische Chemie (DE-588)4185098-1 gnd Reaktionskinetik (DE-588)4048655-2 gnd |
| topic_facet | Molecular dynamics Chemical reaction, Conditions and laws of Reaktionsdynamik Theoretische Chemie Reaktionskinetik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024971147&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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