E-raamat: Electron Dynamics in Molecular Interactions: Principles and Applications [World Scientific e-raamat]

Hagelberg offers a synopsis of partially complementary and partially competing theories that address the problem of electronically non-adiabatic interactions in molecular dynamics. In particular, he introduces novel computational approaches and contrasts then with more traditional schemes of electron dynamics in molecules. He derives the models from their quantum theory roots, discusses their inter-relations, and outlines their characteristic applications to concrete chemical systems. Covering in turn preparations, methods, and special topics, he considers such topics as the ab initio theory of electronic structure, the time-independent theory of molecular collisions, quantum hydrodynamics, the optical control of electron multistate molecular dynamics, and electronic friction in interactions between molecules and surfaces. Distributed in the US by World Scientific. Annotation ©2014 Ringgold, Inc., Portland, OR (protoview.com)

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.