LEADER 05346nam 2200685 a 450 001 9910130882503321 005 20230725053006.0 010 $a3-527-63381-2 010 $a3-527-63380-4 010 $a3-527-63379-0 035 $a(CKB)3460000000000046 035 $a(EBL)700941 035 $a(OCoLC)705354557 035 $a(SSID)ssj0000550567 035 $a(PQKBManifestationID)11318743 035 $a(PQKBTitleCode)TC0000550567 035 $a(PQKBWorkID)10524213 035 $a(PQKB)10415961 035 $a(MiAaPQ)EBC700941 035 $a(EXLCZ)993460000000000046 100 $a20111223d2011 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aCharge and energy transfer dynamics in molecular systems$b[electronic resource] /$fVolkhard May and Oliver Ku?hn 205 $a3rd ed. 210 $aWeinheim $cWiley-VCH$d2011 215 $a1 online resource (584 p.) 300 $aDescription based upon print version of record. 311 $a3-527-40732-4 320 $aIncludes bibliographical references and index. 327 $aCharge and Energy Transfer Dynamics in Molecular Systems; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; 1 Introduction; 2 Electronic and Vibrational Molecular States; 2.1 Introduction; 2.2 Molecular Schro?dinger Equation; 2.3 Born-Oppenheimer Separation; 2.3.1 Born-Oppenheimer Approximation; 2.3.2 Some Estimates; 2.4 Electronic Structure Methods; 2.4.1 The Hartree-Fock Equations; 2.4.2 Density Functional Theory; 2.5 Condensed Phase Approaches; 2.5.1 Dielectric Continuum Model; 2.5.2 Explicit Quantum-Classical Solvent Model 327 $a2.6 Potential Energy Surfaces2.6.1 Harmonic Approximation and Normal Mode Analysis; 2.6.2 Operator Representation of the Normal Mode Hamiltonian; 2.6.3 Reaction Paths; 2.7 Diabatic versus Adiabatic Representation of the Molecular Hamiltonian; 2.8 Supplement; 2.8.1 The Hartree-Fock Equations; 2.8.2 Franck-Condon Factors; 2.8.3 The Two-Level System; 2.8.4 The Linear Molecular Chain and the Molecular Ring; References; Further Reading; 3 Dynamics of Isolated and Open Quantum Systems; 3.1 Introduction; 3.2 Time-Dependent Schro?dinger Equation; 3.2.1 Wave Packets 327 $a3.2.2 The Interaction Representation3.2.3 Multidimensional Wave Packet Dynamics; 3.3 The Golden Rule of Quantum Mechanics; 3.3.1 Transition from a Single State into a Continuum; 3.3.2 Transition Rate for a Thermal Ensemble; 3.3.3 Green's Function Approach; 3.4 The Nonequilibrium Statistical Operator and the Density Matrix; 3.4.1 The Density Operator; 3.4.2 The Density Matrix; 3.4.3 Equation of Motion for the Density Operator; 3.4.4 Wigner Representation of the Density Operator; 3.4.5 Dynamics of Coupled Multilevel Systems in a Heat Bath 327 $a3.5 The Reduced Density Operator and the Reduced Density Matrix3.5.1 The Reduced Density Operator; 3.5.2 Equation of Motion for the Reduced Density Operator; 3.5.3 Mean-Field Approximation; 3.5.4 The Interaction Representation of the Reduced Density Operator; 3.5.5 The Projection Superoperator; 3.5.6 Second-Order Equation of Motion for the Reduced Density Operator; 3.6 The Reservoir Correlation Function; 3.6.1 General Properties of Cuv(t); 3.6.2 Harmonic Oscillator Reservoir; 3.6.3 The Spectral Density; 3.6.4 Linear Response Theory for the Reservoir; 3.6.5 Classical description of Cuv(t) 327 $a3.7 Quantum Master Equation3.7.1 Markov Approximation; 3.8 Reduced Density Matrix in Energy Representation; 3.8.1 The Quantum Master Equation in Energy Representation; 3.8.2 Multilevel Redfield Equations; 3.8.3 The Secular Approximation; 3.8.4 State Expansion of the System-Reservoir Coupling; 3.8.5 From Coherent to Dissipative Dynamics: A Simple Example; 3.8.6 Coordinate and Wigner Representation of the Reduced Density Matrix; 3.9 Generalized Rate Equations: The Liouville Space Approach; 3.9.1 Projection Operator Technique; 3.9.2 Generalized Rate Equations; 3.9.3 Rate Equations 327 $a3.9.4 The Memory Kernels 330 $aThis 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena.Among the new topics are:- Time-dependent density functional theory- Heterogeneous electr 606 $aEnergy transfer 606 $aCharge transfer 606 $aMolecules 606 $aQuantum chemistry 606 $aMolecular dynamics 615 0$aEnergy transfer. 615 0$aCharge transfer. 615 0$aMolecules. 615 0$aQuantum chemistry. 615 0$aMolecular dynamics. 676 $a541.22 700 $aMay$b Volkhard$0522072 701 $aKu?hn$b Oliver$0522073 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910130882503321 996 $aCharge and energy transfer dynamics in molecular systems$9835067 997 $aUNINA