Charge and Energy Transfer Dynamics in Molecular Systems

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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

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