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Charge and Energy Transfer Dynamics in Molecular Systems, 2nd, Revised and Enlarged Edition



Charge and Energy Transfer Dynamics in Molecular Systems, 2nd, Revised and Enlarged Edition

Volkhard May, Oliver Kühn

ISBN: 978-3-527-61747-0 November 2008 490 Pages

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This second edition is based on the successful concept of the first edition in presenting a unified perspective on molecular charge and energy transfer processes. The authors bridge the regimes of coherent and dissipative dynamics, thus establishing the connection between classic rate theories and modern treatments of ultrafast phenomena. The book serves as an introduction for graduate students and researchers.

Among the new topics of this second edition are
- semiclassical and quantum-classical hybrid formulations of molecular dynamics
- the basics of femtosecond nonlinear spectroscopy
- electron transfer through molecular bridges and proteins
- multidimensional tunneling in proton transfer reactions
- two-exciton states and exciton annihilation in biological and nonbiological chromophore complexes

More illustrating examples as well as an enlarged reference list are added. A new chapter gives an introduction into the theory of laser pulse control of molecular transfer processes.
1 Introduction.

2 Electronic and VibrationalMolecular States.

2.1 Introduction.

2.2 Molecular Schrödinger Equation.

2.3 Born–Oppenheimer Separation.

2.4 Electronic Structure Methods.

2.5 Dielectric Continuum Model.

2.6 Potential Energy Surfaces.

2.6.1 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.

3 Dynamics of Isolated and Open Quantum Systems.

3.1 Introduction.

3.2 Time–Dependent Schrödinger Equation.

3.3 The Golden Rule of Quantum Mechanics.

3.4 The Nonequilibrium Statistical Operator and the Density Matrix.

3.5 The Reduced Density Operator and the Reduced Density Matrix.

3.6 The Reservoir Correlation Function.

3.7 Quantum Master Equation.

3.8 Reduced Density Matrix in E nergy Representation.

3.9 Generalized Rate Equations: The Liouville Space Approach.

3.10 The Path Integral Representation of the Density.

3.11 Quantum–Classical Hybrid Methods.

3.12 Supplement.

4 Vibrational Energy Redistribution and Relaxation.

4.1 Introduction.

4.2 Intramolecular Energy Redistribution.

4.3 Intermolecular Vibrational Energy Relaxation.

4.4 Polyatomic Molecules in Solution.

4.5 Supplement.

4.5.1 Coherent Wave Packet Motion in a Harmonic Oscillator.

5 Intramolecular Electronic Transitions.

5.1 Introduction.

5.2 The Optical Absorption Coefficient.

5.3 Time–Dependent Formulation of the Absorption Coefficient.

5.4 The Rate of Spontaneous Emission.

5.5 Optical Preparation of an Excited Electronic State.

5.6 Nonlinear Optical Response.

5.7 Internal Conversion Dynamics.

5.8 Supplement.

6 Electron Transfer.

6.1 Introduction.

6.2 Theoretical Models for Electron Transfer Systems.

6.3 Regimes of Electron Transfer.

6.4 Nonadiabatic Electron Transfer in a Donor–Acceptor Complex.

6.5 Nonadiabatic Electron Transfer in Polar Solvents.

6.6 Bridge–Assisted Electron Transfer.

6.7 Nonequilibrium Quantum Statistical Description of Electron Transfer.

6.8 Photoinduced Ultrafast Electron Transfer.

6.9 Supplement.

7 Proton Transfer.

7.1 Introduction.

7.2 Proton Transfer Hamiltonian.

7.3 Adiabatic Proton Transfer.

7.4 Nonadiabatic Proton Transfer.

7.5 The Intermediate Regime: From Quantum to Quantum–Classical Hybrid Methods.

8 Exciton Transfer.

8.1 Introduction.

8.2 The Exciton Hamiltonian.

8.3 Exciton–Vibrational Interaction.

8.4 Regimes of Exciton Transfer.

8.5 Förster Theory of Incoherent Exciton Transfer.

8.6 Transfer Dynamics in the Case of Weak Exciton–Vibrational Coupling.

8.7 The Aggregate Absorption Coefficient.

8.8 Supplement.

9 Laser Control of Charge and Energy Transfer Dynamics.

9.1 Introduction.

9.2 Optimal Control Theory.

9.3 Laser Pulse Control of Particle Transfer.

9.4 Supplement.

10 Suggested Reading. Index.

"... a very good up-to-date survey of modern theoretical methods for describing the molecular dynamics of physical, chemical, and biochemical elementary processes, both in the gas phase and in solution." (Angewandte Chemie - International Edition)

"It can be recommended unreservedly for scientists engaged in research in this field." (Angewandte Chemie - International Edition)

"... essential reading for theoreticians, and also valuable to experimentalists, as an aid to interpreting experimental data and as a way into the original literature..." (Angewandte Chemie - International Edition)