Quantum Molecular Dynamics: Energy Transfer and Reactivity

Presents theoretical, computational, and practical aspects of collision-induced phenomena with emphasis on the treatment of physical and chemical kinetics using quantum molecular dynamics Quantum Molecular Dynamics provides a state-of-the-art overview of molecular collisions for energy-transfer and reactivity phenomena in gases. Grounded in the quantal theory of scattering and its semiclassical limits, this comprehensive volume covers key concepts and theory, computational approaches, and various applications for specific physical systems. Detailed chapters describe elastic, inelastic and reactive collisions, that lead to energy transfer, electronic transitions, chemical reactions, and more. Starting from the electronic structure and atomic conformation of molecules, the text proceeds from introductory material to advanced modern treatments relevant to applications to new materials, the environment, biological phenomena, and energy and fuels production. Provides a thorough introduction to collision dynamics with realistic intermolecular forces Covers thermal rates and cross sections of molecular collisions phenomena Examines electronic excitation and relaxation phenomena mediated by molecular collisions Discusses many-atom scattering theory as an introduction to more advanced descriptions Presents the computational aspects required to calculate and compare cross-sections with experimental data Includes worked examples and applications to different physical systems Quantum Molecular Dynamics is an important resource for researchers and advanced undergraduate and graduate students in physical, theoretical, and computational chemistry, chemical physics, materials science, as well as chemists, engineers, and biologists working in the energy and pharmaceutical industries and the environment.