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.
By:
David A. Micha (University of Florida)
Imprint: John Wiley & Sons Inc
Country of Publication: United States
Dimensions:
Height: 250mm,
Width: 150mm,
ISBN: 9780470383735
ISBN 10: 0470383739
Pages: 336
Publication Date: 19 November 2025
Audience:
Professional and scholarly
,
Undergraduate
Format: Hardback
Publisher's Status: Forthcoming
Preface 1 Collisional Phenomena, Cross Sections and Rates 1 1.1 Electronic and Nuclear Motions in Collisional Phenomena 2 1.2 Collisional Cross Sections……5 1.3 Quantal Description of Collisions 9 1.4 Examples of Physical Systems and Phenomena. 11 1.5 Transport, energy relaxation and reaction rates in gases 19 1.6 Concepts and methods in the quantal modelling 20 References 21 FIGURES 25 INDEX 39 2 Elastic Collisions 1 2.1 Elastic Collision Cross Sections 1 2.2 Integral equation and approximations 7 2.3 Partial-wave analysis 14 2.4 Numerical methods for scattering 22 2.5 Examples 30 References 32 FIGURES 35 INDEX 44 3 Inelastic Collisions: Dynamics 2 3.1 Inelastic collision Cross Sections 2 3.2 Coupled-Channel Equations 13 3.3 Matrix form of partial-wave equations 16 3.4 Collisions Involving Two Coupled Channels 20 3.5 Distorted-Waves Treatment 23 3.6 Optical potential models 26 Bibliography 29 FIGURES 31 Figure 3.1 31 INDEX 33 4 Inelastic Collisions: Adiabatic Energy Transfer 2 4.1 Adiabatic energy transfer cross sections 2 4.2 Numerical Methods 10 4.3 Electronically Adiabatic Rotational Transitions 17 frame 21 4.4 T-R transfer calculations and comparisons with experimental values 24 4.5 Translational-Rotational-Vibrational (T-R-V) transfer 29 References 36 FIGURES 39 Figure 4.1 39 Figure 4.2 40 Figure 4.3 42 Figure 4.4 43 Figure 4.5 44 Figure 4.6 45 Figure 4.7 46 INDEX 47
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 ""Sanibel Symposium on Theory and Computation for the Molecular and Materials Sciences"" at the University of Florida 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.
