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 electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are 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.

Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and 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.Contents:

Preparations:

Ab Initio Theory of Electronic Structure
The Adiabatic and the Diabatic Representation
Basic Concepts of Scattering Theory
Semiclassical Notions
Open Systems: Elements of Rate Theory


Methods:

Time-Independent Theory of Molecular Collisions I: Multichannel Scattering
Time-Independent Theory of Molecular Collisions II: The Electronic Problem
The Time-Dependent Self-consistent Field Theory
Evolution of Coherent Molecular States: Electron Nuclear Dynamics Theory
The Classical Electron Analog
Hopping and Spawning
Semiclassical Propagator Techniques
Quantum Hydrodynamics I: Coupled Trajectories in Bohmian Mechanics
Quantum Hydrodynamics II: The Semiclassical Liouville-Von Neumann Equation
Wavepacket Propagation Methods
Density Functional Dynamics
Decoherence


Special Topics:

Ultrafast Optical Spectroscopy
Optical Control of Electron Multistate Molecular Dynamics
Electron Transfer in Condensed Media
Electronic Friction in Molecule-Surface InteractionsGraduate students and researchers in physical chemistry and computational physics; industrial chemists and physicists interested in the field. Key Features:




This book provides an overview of the recent nonadiabatic theories of quantum molecular dynamics that are widely used and highly acknowledged in the community of physical chemists

There is currently no other book available in the market that shares the publication scope of this book

It can be used as a supplementary textbook to graduate level course in quantum chemistry or chemical dynamics