Charge and Energy Transfer Dynamics in Molecular Systems

ISBN-13: 9783527339785 / Angielski / Twarda / 2023 / 432 str.

V May

Spis treści

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 FIELDSIntroductionAbsorption 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 MoleculesPhotoinduced 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

O autorze

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.