Charge and Energy Transfer Dynamics in Molecular Systems

PDF Free Download | Charge and Energy Transfer Dynamics in Molecular Systems Second Edition by Volkhard May, and Oliver Kühn

Contents of Charge and Energy Transfer Dynamics in Molecular Systems

• Electronic and Vibrational Molecular States
• Molecular Schrodinger Equation
• Born-Oppenheimer Separation
• Electronic Structure Methods
• Dielectric Continuum Model
• Medium Electrostatics
• Reaction Field Model
• Potential Energy Surfaces
• Harmonic Approximation and Normal Mode Analysis
• Operator Representation of the Normal Mode Hamiltonian
• Reaction Paths
• Diabatic versus Adiabatic Representation of the Molecular Hamiltonian
• Supplement
• The Hartree-Fock Equations
• Franck-Condon Factors
• The Two-Level System
• The Linear Molecular Chain and the Molecular Ring
• Dynamics of Isolated and Open Quantum Systems
• Time-Dependent Schrodinger Equation
• The Time-Evolution Operator
• The Interaction Representation
• The Golden Rule of Quantum Mechanics
• Transition from a Single State into a Continuum
• Transition Rate for a Thermal Ensemble
• The Nonequilibrium Statistical Operator and the Density Matrix
• The Density Operator
• The Density Matrix
• Equation of Motion for the Density Operator
• Wigner Representation of the Density Operator
• Dynamics of Coupled Multi-Level Systems in a Heat Bath
• The Reduced Density Operator and the Reduced Density Matrix
• The Projection Operator
• The Reservoir Correlation Function
• Harmonic Oscillator Reservoir
• Nonlinear Coupling to a HarmonicOscillator Reservoir
• The Spectral Density
• Linear Response Theory for the Reservoir
• Quantum Master Equation
• Markov Approximation
• Reduced Density Matrix in Energy Representation
• The Quantum Master Equation in Energy Representation
• Multi-Level Redfield Equations
• The Secular Approximation
• State Expansion of the System-Reservoir Coupling
• Model for Pure Dephasing Processes
• Some Estimates
• From Coherent to Dissipative Dynamics: A Simple Example
• Generalized Rate Equations: The Liouville Space Approach
• Projection Operator Technique
• Rate Equations
• Perturbational Expansion of the Rate Expressions
• The Mean-Field Approach
• The Surface Hopping Method
• Partial Wigner Representation as a Quantum-Classical Hybrid Method Supplement
• Different Equations of Motion for the Reduced Density Operator
• Correlation Function for Nonlinear Couplings to the Reservoir
• Limit of Ultrashort Reservoir Correlation Time
• Markov-Approximation and the Factorized Part of the Reservoir Correlation Function
• Numerical Propagation Methods
• The Monte Carlo Wave Function Method
• The Interaction Representation of the Reduced Density Operator I
• Second-Order Equation of Motion for the Reduced Statistical Operator I
• Coordinate and Wigner Representation of the Reduced Density Matrix
• The Path Integral Representation of the Density Matrix Quantum-Classical Hybrid Methods
• Vibrational Energy Redistribution and Relaxation
• Intramolecular Energy Redistribution
• Zeroth-Order Basis
• Golden Rule and Beyond
• Intermolecular Vibrational Energy Relaxation
• Diatomic Molecule in Solid State Environment
• Diatomic Molecules in Polyatomic Solution
• Polyatomic Molecules in Solution
• System-Bath Hamiltonian
• Higher-Order Multi-Quantum Relaxation Supplement
• Coherent Wave Packet Motion in a HarmonicOscillator
• Intramolecular Electronic Transitions
• Optical Transitions
• Internal Conversion Processes
• The Optical Absorption Coefficient
• Basic Theoretical Concepts
• Golden Rule Formulation
• The Density of States
• Absorption Lineshape and Spectral Density
• Time-Dependent Formulation of the Absorption Coefficient
• Dipole-Dipole Correlation Function
• Absorption Coefficient and Wave Packet Propagation
• Cumulant Expansion of the Absorption Coefficient
• Quasi-Classical Computation of the Absorption Coefficient
• The Rate of Spontaneous Emission
• Optical Preparation of an Excited Electronic State
• Wave Function Formulation
• Density Matrix Formulation
• Nonlinear Optical Response
• Nonlinear Susceptibilities
• Internal Conversion Dynamics
• The Internal Conversion Rate
• Ultrafast Internal Conversion Supplement
• Absorption Coefficient for Displaced Harmonic Oscillators
• Curnulant Expansion for Harmonic Potential Energy Surfaces
• Theoretical Models for Electron Transfer Systems
• The Electron Transfer Hamiltonian
• Absorption Coefficient for Harmonic Potential Energy Surfaces
• Absorption Coefficient and Reduced Density Operator Propagation
• Electron Transfer
• The Electron-Vibrational Hamiltonian of a Donor-Acceptor Complex
• Two Independent Sets of Vibrational Coordinates
• State Representation of the Hamiltonian
• Regimes of Electron Transfer
• Landau-Zener Theory of Electron Transfer
• Nonadiabatic Electron Transfer in a Donor-Acceptor Complex
• High-Temperature Case
• High-Temperature Case: Two Independent Sets of Vibrational Coordinates
• Low-Temperature Case: Nuclear Tunneling
• The Mixed Quantum-Classical Case
• Description of the Mixed Quantum-Classical Case by a Spectral Density
• Nonadiabatic Electron Transfer in Polar Solvents
• The Solvent Polarization Field and the Dielectric Function
• The Free Energy of the Solvent
• The Rate of Nonadiabatic Electron Transfer in Polar Solvents
• Bridge-Assisted Electron Transfer
• Electron Transfer Through Long Bridges
• Nonequilibrium Quantum Statistical Description of Electron Transfer
• Unified Description of Electron Transfer in a Donor-Bridge-Acceptor System
• Transition to the Adiabatic Electron Transfer
• Photoinduced Ultrafast Electron Transfer
• Quantum Master Equation for Electron Transfer Reactions
• Rate Expressions
• Supplement
• Landau-Zener Transition Amplitude
• The Multi-Mode Marcus Formula
• The Free Energy Functional of the Solvent Polarization
• Second-Order Electron Transfer Rate
• Fourth-Order Donor-Acceptor Transition Rate
• Proton Transfer
• Adiabatic Proton Transfer Nonadiabatic Proton Transfer
• The Intermediate Regime: From Quantum to Quantum-Classical Hybrid Methods
• Multidimensional Wave Packet Dynamics
• Surface Hopping
• Exciton Transfer
• The Exciton Hamiltonian
• The Two-Level Model
• Single and Double Excitations of the Aggregate
• Delocalized Exciton States
• Exciton-Vibrational Interaction
• Coupling to Intramolecular Vibrations
• Coupling to Aggregate Normal-Mode Vibrations faces
• Regimes of Exciton Transfer
• Forster Theory of Incoherent Exciton Transfer
• The Forster Transfer Rate
• Energy Transfer Between Delocalized States
• Site Representation
• Energy Representation
• The Aggregate Absorption Coefficient
• Absence of Exciton-Vibrational Coupling
• Static Disorder
• Limit of Weak Exciton-Vibrational Coupling Supplement
• Exciton-Exciton Annihilation
• Exciton-Vibrational Hamiltonian and Excitonic Potential Energy Sur Nonequilibrium Quantum Statistical Description of Forster Transfer
• Transfer Dynamics in the Case of Weak Exciton-Vibrational Coupling
• Laser Control of Charge and Energy Transfer Dynamics
• Optimal Control Theory
• The Control Functional and the Control Field
• Mixed-State and Dissipative Dynamics
• Iterative Determination of the Optimal Pulse
• Laser Pulse Control of Particle Transfer
• Infrared Laser-Pulse Control of Proton Transfer
• Controlling Photoinduced Electron Transfer Supplement
• Dissipative Backward Time Evolution