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Charge and Energy Transfer Dynamics in Molecular Systems

Charge and Energy Transfer Dynamics in Molecular Systems

Volkhard May, Oliver Kühn

ISBN: 978-3-527-69628-4

Jul 2019

600 pages

Select type: E-Book

$172.99

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Description

Now expanded by 15% to include more details on electron structure computations, recent developments in density matrix theory, mixed quantum-classical methods for dynamic simulations and more on transient spectroscopy, this book provides a unified description of different charge and energy transfer phenomena in molecular systems.
Adopting an easy-to-follow style, making even complex concepts understandable and applicable, the authors manage to bridge the regimes of coherent and dissipative dynamics and thus establish the connection between classic rate theories and modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted with applications ranging from vibrational energy flow in large polyatomic molecules, via the motion of protons in solution, right up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. Supplementd by electronic tutorials including exercises based on the Mathematica program package.
With its knowledge a necessary prerequisite for realizing applications in molecular electronics, photovoltaics, and semiconductor physics, this is the one-stop resource for physicists and chemists working experimentally or theoretically on molecular processes.
INTRODUCTION

ELECTRONIC AND VIBRATIONAL MOLECULAR STATES
Introduction
Molecular Schrodinger Equation
Born-Oppenheimer Separations
Electronic Structure Methods
Condensed Phase Approaches
Potential Energy Surfaces
Diabatic versus Adiabatic Representation of the Molecular Hamiltonian

DYNAMICS OF ISOLATED AND OPEN QUANTUM SYSTEM
Introduction
Time-Dependent Schrodinger Equation
The Golden Rule of Quantum Mechanics
The Nonequilibrium Statistical Operator and the Density Matrix
The Reduced Density Operator and the Reduced Density Matrix
The Reservoir Correlation Function
Quantum Mater Equation
Reduced Density Matrix in Energy Representation
Generalized Rate Equations: The Liouville Space Approach
The Path Integral Representation of the Density Matrix
Quantum-Classical Hybrid Methods

INTERACTION OF MOLECULAR SYSTEMS WITH RADIATION FIELDS
Introduction
Absorption and Emission of Light
Nonlinear Optical Response

DYNAMICS OF NUCLEAR DEGREES OF FREEDOM
Introduction
Intramolecular Vibrational Energy Redistribution
Intermolecular Vibrational Energy Relaxation
Polyatomic Molecules in Solution
Quantum-Classical Approaches to Relaxation and Dephasing
Proton Transfer Hamiltonian
Adiabatic Proton Transfer
Nonadiabatic Proton Transfer
The Intermediate Regime: From Quantum to Quantum-Classical Hybrid Methods
Infrared Laser-Pulse Control of Proton Transfer

INTRAMOLECULAR ELECTRONIC TRANSITIONS
Introduction
The Optical Absorption Coefficient
Absorption Coefficient and Dipole-Dipole Correlation Function
The Emission Spectrum
Optical Preparation of an Excited Electronic State
Pump-Probe Spectroscopy
Internal Conversion Dynamics

ELECTRON TRANSFER
Classification of Electron Transfer Reactions
Theoretical Models for Electron Transfer Systems
Regimes of Electron Transfer
Nonadiabatic Electron Transfer in a Donor-Acceptor Complex
Nonadiabatic Electron Transfer in Polar Solvents
Bridge-Mediated Electron Transfer
Nonequilibrium Quantum Statistical Description of Electron Transfer
Heterogeneous Electron Transfer
Charge Transmission through Single Molecules
Photoinduced Ultrafast Electron Transfer
Controlling Photoinduced Electron Transfer

EXCITATION ENERGY TRANSFER
Introduction
The Aggregate Hamiltonian
Exciton-Vibrational Interaction
Regimes of Excitation Energy Transfer
Transfer Dynamics in the Case of Weak Excitonic Coupling: Forster Theory
Transfer Dynamics in the Case of Strong Excitonic Coupling
The Aggregate Absorption Coefficient
Excitation Energy Transfer Including Charge Transfer States
Exciton-Exciton Annihilation