Charge and Energy Transfer Dynamics in Molecular Systems

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 tutori als 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.

Inhaltsverzeichnis:

I NTRODUCTIONELECTRONIC AND VIBRATIONAL MOLECULAR STATESIntroductionMolecular Schrödinger EquationBorn-Oppenheimer SeparationsElectronic Structure MethodsPotential Energy SurfacesAdiabatic versus Diabatic Representation of the Molecular HamiltonianCondensed Phase ApproachesSupplementDYNAMICS OF ISOLATED AND OPEN QUANTUM SYSTEMIntroductionTime-Dependent Schrödinger EquationThe Golden Rule of Quantum MechanicsThe Nonequilibrium Statistical Operator and the Density MatrixThe Reduced Density Operator and the Reduced Density MatrixQuantum Mater EquationThe Reservoir Correlation FunctionReduced Density Matrix in Energy RepresentationCoordinate and Wigner Representation of the Reduced Density MatrixThe Path Integral Representation of the Density MatrixHierarchy Equations of Motion ApproachCoherent to Dissipative Dynamics of a Two-Level SystemTrajectory-Based MethodsGeneralized Rate Equations: The Liouville Space ApproachSupplementINTERACTION OF MOLECULAR SYSTEMS WITH RADIATION FIELDSIntr oductionAbsorption of LightNonlinear Optical Response Field Organization and Spontaneous Emission of LightVIBRATIONAL DYNAMICS: ENERGY REDISTRIBUTION, RELAXATION, AND DEPHASINGIntroductionIntramolecular Vibrational Energy RedistributionIntermolecular Vibrational Energy RelaxationPolyatomic Molecules in SolutionQuantum-Classical Approaches to Relaxation and DephasingINTRAMOLECULAR ELECTRONIC TRANSITIONSIntroductionThe Optical Absorption CoefficientAbsorption Coefficient and Dipole-Dipole Correlation FunctionThe Emission SpectrumOptical Preparation of an Excited Electronic StateInternal Conversion Dynamics SupplementELECTRON TRANSFERClassification of Electron Transfer ReactionsTheoretical Models for Electron Transfer Systems Regimes of Electron Transfer Nonadiabatic Electron Transfer in a Donor-Acceptor ComplexBridge-Mediated Electron Transfer Nonequilibrium Quantum Statistical Description of Electron Transfer Heterogeneous Electron Transfer Charge Transmission through Single Molecu lesPhotoinduced Ultrafast Electron Transfer SupplementPROTON TRANSFERIntroductionProton Transfer HamiltonianAdiabatic Proton TransferNonadiabatic Proton TransferThe Intermediate Regime: From Quantum to Quantum-Classical Hybrid MethodsProton-Coupled Electron TransferEXCITATION ENERGY TRANSFERIntroductionThe Aggregate HamiltonianExciton-Vibrational InteractionRegimes of Excitation Energy Transfer Transfer Dynamics in the Case of Weak Excitonic Coupling: Förster TheoryTransfer Dynamics in the Case of Strong Excitonic Coupling Optical Properties of AggregatesExcitation Energy Transfer Including Charge Transfer StatesExciton-Exciton AnnihilationSupplementINDEX