# Charge and Energy Transfer Dynamics in Molecular Systems

4. Auflage Juli 2023

544 Seiten, Hardcover

151 Abbildungen*Monographie*

**978-3-527-33978-5**

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.

ELECTRONIC AND VIBRATIONAL MOLECULAR STATES

Introduction

Molecular Schrödinger Equation

Born-Oppenheimer Separations

Electronic Structure Methods

Potential Energy Surfaces

Adiabatic versus Diabatic Representation of the Molecular Hamiltonian

Condensed Phase Approaches

Supplement

DYNAMICS OF ISOLATED AND OPEN QUANTUM SYSTEM

Introduction

Time-Dependent Schrödinger Equation

The Golden Rule of Quantum Mechanics

The Nonequilibrium Statistical Operator and the Density Matrix

The Reduced Density Operator and the Reduced Density Matrix

Quantum Mater Equation

The Reservoir Correlation Function

Reduced Density Matrix in Energy Representation

Coordinate and Wigner Representation of the Reduced Density Matrix

The Path Integral Representation of the Density Matrix

Hierarchy Equations of Motion Approach

Coherent to Dissipative Dynamics of a Two-Level System

Trajectory-Based Methods

Generalized Rate Equations: The Liouville Space Approach

Supplement

INTERACTION OF MOLECULAR SYSTEMS WITH RADIATION FIELDS

Introduction

Absorption of Light

Nonlinear Optical Response

Field Organization and Spontaneous Emission of Light

VIBRATIONAL DYNAMICS: ENERGY REDISTRIBUTION, RELAXATION, AND DEPHASING

Introduction

Intramolecular Vibrational Energy Redistribution

Intermolecular Vibrational Energy Relaxation

Polyatomic Molecules in Solution

Quantum-Classical Approaches to Relaxation and Dephasing

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

Internal Conversion Dynamics

Supplement

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

Bridge-Mediated Electron Transfer

Nonequilibrium Quantum Statistical Description of Electron Transfer

Heterogeneous Electron Transfer

Charge Transmission through Single Molecules

Photoinduced Ultrafast Electron Transfer

Supplement

PROTON TRANSFER

Introduction

Proton Transfer Hamiltonian

Adiabatic Proton Transfer

Nonadiabatic Proton Transfer

The Intermediate Regime: From Quantum to Quantum-Classical Hybrid Methods

Proton-Coupled 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: Förster Theory

Transfer Dynamics in the Case of Strong Excitonic Coupling

Optical Properties of Aggregates

Excitation Energy Transfer Including Charge Transfer States

Exciton-Exciton Annihilation

Supplement

INDEX

Oliver Kühn studied physics at Humboldt University, Berlin. After receiving his Ph.D. degree in Theoretical Physics in 1995, he worked as a postdoc first at the University of Rochester, USA, then at Lund University, Sweden. From 1997 to 2007, Prof. Kühn has been a senior researcher at the Institute of Chemistry, Free University Berlin, where he earned his habilitation in 2000. Since 2008 he is a Professor of Theoretical Physics at the University of Rostock. His current research interests lie in ultrafast spectroscopy and dynamics of condensed phase systems such as biomolecular hydrogen bonds and excitons in molecular aggregates.