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…mehr
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.
Volkhard May studied physics at Humboldt University, Berlin, and received his Ph.D. in Theoretical Physics in 1981, and his Habilitation at the College of Education, Güstrow, in 1987. He worked in the Department of Biophysics at the Institute of Molecular Biology in Berlin from 1987 to 1991, and has been a senior researcher at the Instiute of Physics, Humboldt University, since 1992. His current research activities focus on the theory of transfer phenomena in molecular nanostructures. 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.
Inhaltsangabe
I NTRODUCTION
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
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
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