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 Interactions

Readership: Graduate 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