Charge and Energy Transfer Dynamics in Molecular Systems

1 Introduction.2 Electronic and VibrationalMolecular States.2.1 Introduction.2.2 Molecular Schrodinger 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 Schrodinger 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 Forster 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.