Quantum Molecular Dynamics

David A. Micha

ISBN 10: 0470383739 / ISBN 13: 9780470383735

Published by John Wiley and Sons Inc, US, 2025

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 forcesCovers thermal rates and cross sections of molecular collisions phenomenaExamines electronic excitation and relaxation phenomena mediated by molecular collisionsDiscusses many-atom scattering theory as an introduction to more advanced descriptionsPresents the computational aspects required to calculate and compare cross-sections with experimental dataIncludes 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. Seller Inventory # LU-9780470383735

Synopsis:

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.

About the Author:

David A. Micha is a Professor of Chemistry and Physics at the University of Florida. His many research interests include intermolecular forces, collisional energy transfer, electron transfer, photoinduced dynamics, reactions in gas phase collisions, energy and electron transfer, and photodynamics at solid surfaces. Dr. Micha has also been co-organizer of the international “Sanibel Symposium on Theory and Computation for the Molecular and Materials Sciences” in the USA since 1985. He is a co-editor of several science books, and author of numerous science publications. He has been the organizer of several Pan-American Workshops on Molecular and Materials Sciences.

Bibliographic Details

Title: Quantum Molecular Dynamics
Publisher: John Wiley and Sons Inc, US
Publication Date: 2025
Binding: Hardback
Condition: New