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Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kühn
| Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kühn |
| Autore | May Volkhard |
| Edizione | [Fourth edition.] |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH GmbH, , [2023] |
| Descrizione fisica | 1 online resource (547 pages) |
| Disciplina | 541/.22 |
| Soggetto topico | Energy transfer |
| ISBN |
3-527-69626-1
3-527-69627-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830176603321 |
May Volkhard
|
||
| Weinheim, Germany : , : Wiley-VCH GmbH, , [2023] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Charge and energy transfer dynamics in molecular systems [[electronic resource] /] / Volkhard May and Oliver Kühn
| Charge and energy transfer dynamics in molecular systems [[electronic resource] /] / Volkhard May and Oliver Kühn |
| Autore | May Volkhard |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (584 p.) |
| Disciplina | 541.22 |
| Altri autori (Persone) | KühnOliver |
| Soggetto topico |
Energy transfer
Charge transfer Molecules Quantum chemistry Molecular dynamics |
| ISBN |
3-527-63381-2
3-527-63380-4 3-527-63379-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Charge and Energy Transfer Dynamics in Molecular Systems; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; 1 Introduction; 2 Electronic and Vibrational Molecular States; 2.1 Introduction; 2.2 Molecular Schrödinger Equation; 2.3 Born-Oppenheimer Separation; 2.3.1 Born-Oppenheimer Approximation; 2.3.2 Some Estimates; 2.4 Electronic Structure Methods; 2.4.1 The Hartree-Fock Equations; 2.4.2 Density Functional Theory; 2.5 Condensed Phase Approaches; 2.5.1 Dielectric Continuum Model; 2.5.2 Explicit Quantum-Classical Solvent Model
2.6 Potential Energy Surfaces2.6.1 Harmonic Approximation and Normal Mode Analysis; 2.6.2 Operator Representation of the Normal Mode Hamiltonian; 2.6.3 Reaction Paths; 2.7 Diabatic versus Adiabatic Representation of the Molecular Hamiltonian; 2.8 Supplement; 2.8.1 The Hartree-Fock Equations; 2.8.2 Franck-Condon Factors; 2.8.3 The Two-Level System; 2.8.4 The Linear Molecular Chain and the Molecular Ring; References; Further Reading; 3 Dynamics of Isolated and Open Quantum Systems; 3.1 Introduction; 3.2 Time-Dependent Schrödinger Equation; 3.2.1 Wave Packets 3.2.2 The Interaction Representation3.2.3 Multidimensional Wave Packet Dynamics; 3.3 The Golden Rule of Quantum Mechanics; 3.3.1 Transition from a Single State into a Continuum; 3.3.2 Transition Rate for a Thermal Ensemble; 3.3.3 Green's Function Approach; 3.4 The Nonequilibrium Statistical Operator and the Density Matrix; 3.4.1 The Density Operator; 3.4.2 The Density Matrix; 3.4.3 Equation of Motion for the Density Operator; 3.4.4 Wigner Representation of the Density Operator; 3.4.5 Dynamics of Coupled Multilevel Systems in a Heat Bath 3.5 The Reduced Density Operator and the Reduced Density Matrix3.5.1 The Reduced Density Operator; 3.5.2 Equation of Motion for the Reduced Density Operator; 3.5.3 Mean-Field Approximation; 3.5.4 The Interaction Representation of the Reduced Density Operator; 3.5.5 The Projection Superoperator; 3.5.6 Second-Order Equation of Motion for the Reduced Density Operator; 3.6 The Reservoir Correlation Function; 3.6.1 General Properties of Cuv(t); 3.6.2 Harmonic Oscillator Reservoir; 3.6.3 The Spectral Density; 3.6.4 Linear Response Theory for the Reservoir; 3.6.5 Classical description of Cuv(t) 3.7 Quantum Master Equation3.7.1 Markov Approximation; 3.8 Reduced Density Matrix in Energy Representation; 3.8.1 The Quantum Master Equation in Energy Representation; 3.8.2 Multilevel Redfield Equations; 3.8.3 The Secular Approximation; 3.8.4 State Expansion of the System-Reservoir Coupling; 3.8.5 From Coherent to Dissipative Dynamics: A Simple Example; 3.8.6 Coordinate and Wigner Representation of the Reduced Density Matrix; 3.9 Generalized Rate Equations: The Liouville Space Approach; 3.9.1 Projection Operator Technique; 3.9.2 Generalized Rate Equations; 3.9.3 Rate Equations 3.9.4 The Memory Kernels |
| Record Nr. | UNINA-9910130882503321 |
|
May Volkhard
|
||
| Weinheim, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||