Charge and energy transfer dynamics in molecular systems: a theoretical introduction
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin [u.a.]
Wiley-VCH
2000
|
| Ausgabe: | 1. ed. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Literaturverz. S. 409 - 413 |
| Beschreibung: | 416 S. graph. Darst. 24 cm |
| ISBN: | 3527296085 |
Internformat
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| 100 | 1 | |a May, Volkhard |d 1954- |e Verfasser |0 (DE-588)110000625 |4 aut | |
| 245 | 1 | 0 | |a Charge and energy transfer dynamics in molecular systems |b a theoretical introduction |c Volkhard May ; Oliver Kühn |
| 250 | |a 1. ed. | ||
| 264 | 1 | |a Berlin [u.a.] |b Wiley-VCH |c 2000 | |
| 300 | |a 416 S. |b graph. Darst. |c 24 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Literaturverz. S. 409 - 413 | ||
| 650 | 7 | |a Kwantumelektrodynamica |2 gtt | |
| 650 | 7 | |a Ladingsoverdracht |2 gtt | |
| 650 | 7 | |a Molecular modelling |2 gtt | |
| 650 | 7 | |a Proton-transfer |2 gtt | |
| 650 | 7 | |a Schrödingervergelijking |2 gtt | |
| 650 | 4 | |a Charge transfer | |
| 650 | 4 | |a Energy transfer | |
| 650 | 4 | |a Molecular dynamics | |
| 650 | 4 | |a Quantum chemistry | |
| 650 | 0 | 7 | |a Ladungstransfer |0 (DE-588)4307016-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Molekülsystem |0 (DE-588)4507233-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Energietransfer |g Mikrophysik |0 (DE-588)4152234-5 |2 gnd |9 rswk-swf |
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| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Kühn, Oliver |e Verfasser |4 aut | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008771416&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-008771416 | |
Datensatz im Suchindex
| _version_ | 1807593686408626176 |
|---|---|
| adam_text |
CONTENTS
1
INTRODUCTION
13
2
ELECTRONIC
AND
VIBRATIONAL
MOLECULAR
STATES
21
2.1
MOLECULAR
SCHRODINGER
EQUATION
.
23
2.2
BORN-OPPENHEIMER
SEPARATION
.
26
2.3
HARTREE-FOCK
SELF-CONSISTENT
FIELD
METHOD
.
30
2.4
POTENTIAL
ENERGY
SURFACES
.
37
2.4.1
HARMONIC
APPROXIMATION
AND
NORMAL
MODE
ANALYSIS
.
40
2.4.2
OPERATOR
REPRESENTATION
OF
THE
NORMAL
MODE
HAMILTONIAN
44
2.4.3
REACTION
PATHS
.
48
2.5
DIELECTRIC
CONTINUUM
MODEL
.
53
2.5.1
MEDIUM
ELECTROSTATICS
.
54
2.5.2
REACTION
FIELD
MODEL
.
57
2.6
DIABATIC
VERSUS
ADIABATIC
REPRESENTATION
OF
THE
MOLECULAR
HAMILTONIAN
.
60
2.7
SUPPLEMENT
.
66
2.7.1
THE
TWO-LEVEL
SYSTEM
.
66
2.7.2
THE
LINEAR
MOLECULAR
CHAIN
.
70
3
DYNAMICS
OF
ISOLATED
AND
OPEN
QUANTUM
SYSTEMS
73
3.1
INTRODUCTION
.
74
3.2
TIME-DEPENDENT
SCHRODINGER
EQUATION
.
79
3.2.1
INTERACTION
REPRESENTATION
.
82
3.3
THE
GOLDEN
RULE
OF
QUANTUM
MECHANICS
.
86
3.3.1
TRANSITION
FROM
A
SINGLE
STATE
INTO
A
CONTINUUM
.
87
3.3.2
TRANSITION
RATE
FOR
A
THERMAL
ENSEMBLE
.
90
3.4
DENSITY
MATRIX
THEORY
.
94
3.4.1
THE
STATISTICAL
OPERATOR
.
94
3.4.2
THE
DENSITY
MATRIX
.
97
3.4.3
EQUATION
OF
MOTION
FOR
THE
STATISTICAL
OPERATOR
.
98
3.4.4
DYNAMICS
OF
COUPLED
MULTI-LEVEL
SYSTEMS
IN
A
HEAT
BATH
100
3.5
THE
PROJECTION
OPERATOR
FORMALISM
.
103
3.5.1
THE
REDUCED
STATISTICAL
OPERATOR
.
103
10
CONTENTS
3.5.2
EQUATION
OF
MOTION
FOR
THE
REDUCED
DENSITY
MATRIX
.
104
3.5.3
THE
INTERACTION
REPRESENTATION
.
105
3.5.4
MEAN-FIELD
APPROXIMATION
.
107
3.5.5
THE
PROJECTION
OPERATOR
.
109
3.5.6
SECOND-ORDER
EQUATION
OF
MOTION
FOR
THE
REDUCED
STAT
ISTICAL
OPERATOR
.
ILL
3.6
THE
RESERVOIR
CORRELATION
FUNCTION
.
113
3.6.1
GENERAL
PROPERTIES
OF
C
MN
(T)
.
113
3.6.2
HARMONIC
OSCILLATOR
RESERVOIR
.
116
3.6.3
THE
SPECTRAL
DENSITY
.
118
3.6.4
LINEAR
RESPONSE
THEORY
FOR
THE
RESERVOIR
.
121
3.6.5
CLASSICAL
DESCRIPTION
OF
C
MN
(T)
.
123
3.7
QUANTUM
MASTER
EQUATION
.
124
3.7.1
QUANTUM
MASTER
EQUATION
IN
THE
SCHRODINGER
REPRESENT
ATION
.
125
3.7.2
REDUCED
DENSITY
MATRIX
IN
ENERGY
REPRESENTATION
.
126
3.8
QUANTUM
MASTER
EQUATION
IN
MARKOV
APPROXIMATION
.
129
3.8.1
LIMIT
OF
ULTRASHORT
RESERVOIR
CORRELATION
TIME
.
129
3.8.2
MARKOV
APPROXIMATION
.
130
3.8.3
MULTI-LEVEL
REDFIELD
EQUATIONS
.
133
3.8.4
THE
SECULAR
APPROXIMATION
.
137
3.8.5
COORDINATE
REPRESENTATION
OF
THE
REDUCED
DENSITY
MATRIX
138
3.8.6
WIGNER
REPRESENTATION
OF
THE
REDUCED
DENSITY
MATRIX
.
.
141
3.9
BEYOND
THE
QUANTUM
MASTER
EQUATION
.
144
3.9.1
PATH
INTEGRAL
REPRESENTATION
OF
THE
DENSITY
MATRIX
.
144
3.9.2
QUANTUM-CLASSICAL
HYBRID
METHOD
.
149
3.10
FROM
COHERENT
TO
DISSIPATIVE
DYNAMICS:
A
SIMPLE
EXAMPLE
.
.
.
152
3.10.1
COHERENT
DYNAMICS
.
152
3.10.2
DISSIPATIVE
DYNAMICS
.
154
3.11
SUPPLEMENT
.
159
3.11.1
THE
NAKAJIMA-ZWANZIG
EQUATION
.
159
3.11.2
NUMERICAL
PROPAGATION
METHODS
.
161
3.11.3
THE
MONTE
CARLO
WAVE
FUNCTION
METHOD
.
163
4
VIBRATIONAL
ENERGY
RELAXATION
AND
REDISTRIBUTION
165
4.1
INTERMOLECULAR
VIBRATIONAL
ENERGY
RELAXATION
.
168
4.1.1
DIATOMIC
MOLECULE
IN
SOLID
STATE
ENVIRONMENT
.
168
4.1.2
DIATOMIC
MOLECULES
IN
POLYATOMIC
SOLUTION
.
174
4.2
INTRAMOLECULAR
ENERGY
REDISTRIBUTION
.
181
4.3
POLYATOMIC
MOLECULES
IN
SOLUTION
.
184
CONTENTS
11
5
INTRAMOLECULAR
ELECTRONIC
TRANSITIONS
191
5.1
THE
OPTICAL
ABSORPTION
COEFFICIENT
.
195
5.1.1
BASIC
THEORETICAL
CONCEPTS
.
195
5.1.2
GOLDEN
RULE
FORMULATION
.
199
5.1.3
ABSORPTION
COEFFICIENT
FOR
HARMONIC
POTENTIAL
ENERGY
SUR
FACES
.
204
5.1.4
ABSORPTION
LINESHAPE
AND
SPECTRAL
DENSITY
.
206
5.2
TIME-DEPENDENT
FORMULATION
OF
THE
ABSORPTION
COEFFICIENT
.
211
5.2.1
DIPOLE-DIPOLE
CORRELATION
FUNCTION
.
211
5.2.2
LINEAR
SUSCEPTIBILITY
AND
WAVE
PACKET
PROPAGATION
.
213
5.3
OPTICAL
PREPARATION
OF
AN
EXCITED
ELECTRONIC
STATE
.
217
5.3.1
WAVE
FUNCTION
FORMULATION
.
217
5.3.2
DENSITY
MATRIX
FORMULATION
.
221
5.4
INTERNAL
CONVERSION
DYNAMICS
.
223
5.4.1
THE
INTERNAL
CONVERSION
RATE
.
223
5.4.2
ULTRAFAST
INTERNAL
CONVERSION
.
224
5.5
NONEQUILIBRIUM
QUANTUM
STATISTICAL
DESCRIPTION
OF
NONADIABATIC
TRANSITIONS
.
227
5.6
SUPPLEMENT
.
232
5.6.1
THE
RATE
OF
SPONTANEOUS
EMISSION
.
232
5.6.2
ABSORPTION
COEFFICIENT
FOR
DISPLACED
HARMONIC
OSCILLATORS
.
234
5.6.3
CUMULANT
EXPANSION
.
237
5.6.4
LIOUVILLE
SPACE
APPROACH
TO
NONADIABATIC
TRANSITIONS
.
.
.
241
6
ELECTRON
TRANSFER
249
6.1
CLASSIFICATION
OF
ELECTRON
TRANSFER
REACTIONS
.
250
6.2
THEORETICAL
MODELING
OF
ELECTRON
TRANSFER
REACTIONS
.
258
6.2.1
THE
ELECTRON
TRANSFER
HAMILTONIAN
.
258
6.2.2
THE
ELECTRON-VIBRATIONAL
HAMILTONIAN
OF
A
DONOR
ACCEPTOR
COMPLEX
.
261
6.2.3
TWO
INDEPENDENT
SETS
OF
VIBRATIONAL
COORDINATES
.
265
6.2.4
STATE
REPRESENTATION
OF
THE
HAMILTONIAN
.
266
6.3
REGIMES
OF
ELECTRON
TRANSFER
.
267
6.3.1
OVERVIEW
.
267
6.3.2
LANDAU-ZENER
THEORY
OF
ELECTRON
TRANSFER
.
271
6.4
BRIDGE-ASSISTED
ELECTRON
TRANSFER
.
275
6.4.1
THE
LINEAR
BRIDGE
.
281
6.5
NONADIABATIC
ELECTRON
TRANSFER
IN
A
DONOR-ACCEPTOR
COMPLEX
.
.
283
6.5.1
HIGH-TEMPERATURE
CASE
.
283
6.5.2
HIGH-TEMPERATURE
CASE:
TWO
INDEPENDENT
SETS
OF
VIBRA
TIONAL
COORDINATES
.
289
6.5.3
LOW-TEMPERATURE
CASE:
NUCLEAR
TUNNELING
.
292
6.5.4
THE
MIXED
QUANTUM-CLASSICAL
CASE
.
295
12
CONTENTS
6.5.5
APPLICATION
OF
THE
SPECTRAL
DENSITY
.
297
6.6
NONADIABATIC
ELECTRON
TRANSFER
IN
POLAR
SOLVENTS
.
298
6.6.1
THE
DIELECTRIC
FUNCTION
.
300
6.6.2
THE
FREE
ENERGY
OF
THE
SOLVENT
.
303
6.6.3
ELECTRON
TRANSFER
RATE
.
310
6.7
NONEQUILIBRIUM
QUANTUM
STATISTICAL
DESCRIPTION
OF
ELECTRON
TRANSFER
.
314
6.8
PHOTOINDUCED
ULTRAFAST
ELECTRON
TRANSFER
.
316
6.8.1
QUANTUM
MASTER
EQUATION
FOR
ELECTRON
TRANSFER
REACTIONS
321
6.8.2
RATE
EXPRESSIONS
.
325
6.9
SUPPLEMENT
.
327
6.9.1
LANDAU-ZENER
TRANSITION
AMPLITUDE
.
327
6.9.2
THE
EFFECTIVE
TRANSFER
INTEGRAL
OF
BRIDGE-MEDIATED
ELEC
TRON
TRANSFER
.
329
6.9.3
THE
MULTI-MODE
MARCUS
FORMULA
.
333
6.9.4
PROJECTION
OPERATOR
APPROACH
.
333
7
PROTON
TRANSFER
339
7.1
OVERVIEW
.
340
7.2
POTENTIAL
ENERGY
SURFACES
.
342
7.3
ADIABATIC
PROTON
TRANSFER
.
348
7.4
NONADIABATIC
PROTON
TRANSFER
.
351
7.4.1
RATE
DESCRIPTION
.
351
7.4.2
FROM
COUPLED-CHANNEL
EQUATIONS
TO
SURFACE
HOPPING
.
.
.
354
7.5
ULTRAFAST
LASER-DRIVEN
PROTON
TRANSFER
.
357
8
EXCITON
TRANSFER
361
8.1
INTRODUCTION
.
362
8.2
THE
AGGREGATE
HAMILTONIAN
.
366
8.2.1
THE
TWO-LEVEL
MODEL
.
369
8.2.2
THE
SINGLE-EXCITON
MODEL
.
373
8.2.3
EXCITON-VIBRATIONAL
INTERACTION
.
375
8.3
THE
ABSORPTION
COEFFICIENT
.
379
8.3.1
THE
MOLECULAR
HETERODIMER
.
380
8.3.2
THE
FINITE
MOLECULAR
CHAIN
.
382
8.4
INCOHERENT
EXCITON
TRANSFER:
FORSTER
THEORY
.
382
8.4.1
THE
FORSTER
TRANSFER
RATE
.
384
8.5
DENSITY
MATRIX
THEORY
OF
EXCITON
TRANSFER
.
387
8.5.1
SITE
REPRESENTATION
.
388
8.5.2
ENERGY
REPRESENTATION
.
392
8.5.3
NONPERTURBATIVE
INCLUSION
OF
VIBRATIONAL
MODES
.
395
8.6
SUPPLEMENT
.
398
8.6.1
AGGREGATE
ABSORPTION
IN
THE
PRESENCE
OF
STATIC
DISORDER
.
.
398
9
CONCLUDING
REMARKS
401 |
| any_adam_object | 1 |
| author | May, Volkhard 1954- Kühn, Oliver |
| author_GND | (DE-588)110000625 |
| author_facet | May, Volkhard 1954- Kühn, Oliver |
| author_role | aut aut |
| author_sort | May, Volkhard 1954- |
| author_variant | v m vm o k ok |
| building | Verbundindex |
| bvnumber | BV012885322 |
| callnumber-first | Q - Science |
| callnumber-label | QD461 |
| callnumber-raw | QD461 |
| callnumber-search | QD461 |
| callnumber-sort | QD 3461 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | UM 4100 |
| ctrlnum | (OCoLC)42578119 (DE-599)BVBBV012885322 |
| dewey-full | 541.2/2 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.2/2 |
| dewey-search | 541.2/2 |
| dewey-sort | 3541.2 12 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| edition | 1. ed. |
| format | Book |
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| id | DE-604.BV012885322 |
| illustrated | Illustrated |
| indexdate | 2024-08-17T00:47:52Z |
| institution | BVB |
| isbn | 3527296085 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-008771416 |
| oclc_num | 42578119 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-19 DE-BY-UBM DE-703 DE-20 DE-634 DE-83 DE-11 DE-188 |
| owner_facet | DE-355 DE-BY-UBR DE-19 DE-BY-UBM DE-703 DE-20 DE-634 DE-83 DE-11 DE-188 |
| physical | 416 S. graph. Darst. 24 cm |
| publishDate | 2000 |
| publishDateSearch | 2000 |
| publishDateSort | 2000 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | May, Volkhard 1954- Verfasser (DE-588)110000625 aut Charge and energy transfer dynamics in molecular systems a theoretical introduction Volkhard May ; Oliver Kühn 1. ed. Berlin [u.a.] Wiley-VCH 2000 416 S. graph. Darst. 24 cm txt rdacontent n rdamedia nc rdacarrier Literaturverz. S. 409 - 413 Kwantumelektrodynamica gtt Ladingsoverdracht gtt Molecular modelling gtt Proton-transfer gtt Schrödingervergelijking gtt Charge transfer Energy transfer Molecular dynamics Quantum chemistry Ladungstransfer (DE-588)4307016-4 gnd rswk-swf Molekülsystem (DE-588)4507233-4 gnd rswk-swf Energietransfer Mikrophysik (DE-588)4152234-5 gnd rswk-swf Molekülsystem (DE-588)4507233-4 s Ladungstransfer (DE-588)4307016-4 s Energietransfer Mikrophysik (DE-588)4152234-5 s DE-604 Kühn, Oliver Verfasser aut DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008771416&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | May, Volkhard 1954- Kühn, Oliver Charge and energy transfer dynamics in molecular systems a theoretical introduction Kwantumelektrodynamica gtt Ladingsoverdracht gtt Molecular modelling gtt Proton-transfer gtt Schrödingervergelijking gtt Charge transfer Energy transfer Molecular dynamics Quantum chemistry Ladungstransfer (DE-588)4307016-4 gnd Molekülsystem (DE-588)4507233-4 gnd Energietransfer Mikrophysik (DE-588)4152234-5 gnd |
| subject_GND | (DE-588)4307016-4 (DE-588)4507233-4 (DE-588)4152234-5 |
| title | Charge and energy transfer dynamics in molecular systems a theoretical introduction |
| title_auth | Charge and energy transfer dynamics in molecular systems a theoretical introduction |
| title_exact_search | Charge and energy transfer dynamics in molecular systems a theoretical introduction |
| title_full | Charge and energy transfer dynamics in molecular systems a theoretical introduction Volkhard May ; Oliver Kühn |
| title_fullStr | Charge and energy transfer dynamics in molecular systems a theoretical introduction Volkhard May ; Oliver Kühn |
| title_full_unstemmed | Charge and energy transfer dynamics in molecular systems a theoretical introduction Volkhard May ; Oliver Kühn |
| title_short | Charge and energy transfer dynamics in molecular systems |
| title_sort | charge and energy transfer dynamics in molecular systems a theoretical introduction |
| title_sub | a theoretical introduction |
| topic | Kwantumelektrodynamica gtt Ladingsoverdracht gtt Molecular modelling gtt Proton-transfer gtt Schrödingervergelijking gtt Charge transfer Energy transfer Molecular dynamics Quantum chemistry Ladungstransfer (DE-588)4307016-4 gnd Molekülsystem (DE-588)4507233-4 gnd Energietransfer Mikrophysik (DE-588)4152234-5 gnd |
| topic_facet | Kwantumelektrodynamica Ladingsoverdracht Molecular modelling Proton-transfer Schrödingervergelijking Charge transfer Energy transfer Molecular dynamics Quantum chemistry Ladungstransfer Molekülsystem Energietransfer Mikrophysik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008771416&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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