Electron dynamics in molecular interactions: principles and applications

This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes - an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom. Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electro.

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5.6 Beyond the Golden Rule: Reduced Density Matrix Theory

Dedication; Contents; About This Book; Introduction: Electron Multistate Molecular Dynamics; Part I: Preparations; 1 Ab Initio Theory of Electronic Structure; 1.1 Molecular Orbitals; 1.1.1 Molecular and atomic orbitals; 1.1.2 Expectation values from molecular orbitals: The example of spin-orbit coupling; 1.2 The Minimal LCAO Model; 1.3 Hartree-Fock Theory; 1.3.1 The Hartree-Fock equations; 1.3.2 Koopmans' theorem; 1.3.3 The Hartree-Fock Hamiltonian; 1.4 The Restricted and the Unrestricted Hartree-Fock Formalism; 1.4.1 The restricted Hartree-Fock method

1.4.2 The unrestricted Hartree-Fock method1.4.3 The Roothaan formalism; 1.5 Post-Hartree-Fock Methods; 1.5.1 Configuration interaction; 1.5.2 Many-body perturbation theory; 1.6 Excited Electronic States; 1.7 Appendix: The Functional Derivative; 2 The Adiabatic and the Diabatic Representation; 2.1 The Born-Oppenheimer Approximation; 2.2 Harmonic Vibrational Modes; 2.3 Adiabatic and Diabatic Frames; 2.3.1 The diabatic approximation; 2.4 Gauge Theoretical Form of the Nuclear Equation; 2.5 Avoided Crossings, Degeneracies, Conical Intersections; 2.5.1 Avoided crossings

2.5.2 Conical intersections and the Jahn-Teller effect2.5.3 Jahn-Te…