Quantum Molecular Dynamics Energy Transfer and Reactivity

Presents theoretical, computational, and applications 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 kinetics rates 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, that lead to energy transfer and electronic transitions, atomic rearrangements, 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 with realistic intermolecular forces Covers cross sections and thermal rates of molecular collisions and comparisons with experimental results Examines energy transfer and reactivity 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. From the author of Molecular Interactions: Concepts and Methods (Wiley, 2020), this new book builds on and extends the foundational concepts introduced in that earlier work.