Electron Dynamics in Molecular Interactions: Principles and Applications.pdf
Introduction: The Nonadiabatic Problem in Molecular Dynamics; Ab Initio Theory of Electronic Structure; The Adiabatic and the Diabatic Representation; Semiclassical Notions; Basic Concepts of Scattering Theory; The Time Independent Theory of Molecular Collisions I: Multichannel Scattering; The Time Independent Theory of Molecular Collisions II: The Electronic Problem; Time Dependent Hartree-Fock Theory; Electron Nuclear Dynamics; The Classical Electron Analog; The Initial Value Representation; Hopping and Spawning; Quantum Fluid Dynamics; Wavepacket Propagation; The Liouville Formalism; Decoherence; Electron Dynamics in Nonlinear Spectroscopy; Nonadiabatic Phenomena in Molecule-Surface Interactions; Electron Transfer in Condensed Matter Systems; Coherent Control of Molecular Processes.
This volume aims at a comprehensive introduction into the theory of nonadiabatic molecular processes - an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. This very active and current field of research deals with molecular interactions involving transitions between electronic states, which occur typically in cases of reactive scattering between molecules, photoexcitation or strong vibronic and rotational coupling between electronic and nuclear degrees of freedom. The main objective of "Electron Dynamics in Molecular Interactions" is to provide a synoptic presentation of some very recent theoretical efforts and to contrast them with the more traditional models of nonadiabatic molecular processes. In these presented models derived from their quantum dynamical fundaments, their interrelations are discussed, and their characteristic applications to concrete chemical systems are also outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field. There is a need for a systematic comparative treatise as nonadiabatic theories, which are of considerably higher complexity than the more traditional adiabatic approaches, are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.