Quantum Molecular Dynamics

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 and transport phenomena in 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, elastic and inelastic collisions that lead to energy transfer and electronic transitions, and more. Starting from the electronic structure and atomic conformation of molecules, the text proceeds from introductory material to advanced modern treatments relevant to technologies for new materials, the environment, biological phenomena, and energy and fuels production. Provides a thorough introduction to realistic intermolecular forces Covers thermal rates of molecular collisions and transport phenomena Examines transport 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.