Quantum Molecular Dynamics

Nyhet

Energy Transfer and Reactivity

Inbunden, Engelska, 2025

Av David A. Micha, David A. (University of Florida) Micha

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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 systemsQuantum 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.

Produktinformation

Utgivningsdatum2025-11-13
Mått150 x 250 x undefined mm
FormatInbunden
SpråkEngelska
Antal sidor336
FörlagJohn Wiley & Sons Inc
ISBN9780470383735

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Fysik inom Naturvetenskap och teknik
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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.

Preface1 Collisional Phenomena, Cross Sections and Rates 11.1 Electronic and Nuclear Motions in Collisional Phenomena 21.2 Collisional Cross Sections……51.3 Quantal Description of Collisions 91.4 Examples of Physical Systems and Phenomena. 111.5 Transport, energy relaxation and reaction rates in gases 191.6 Concepts and methods in the quantal modelling 20References 21FIGURES 25INDEX 392 Elastic Collisions 12.1 Elastic Collision Cross Sections 12.2 Integral equation and approximations 72.3 Partial-wave analysis 142.4 Numerical methods for scattering 222.5 Examples 30References 32FIGURES 35INDEX 443 Inelastic Collisions: Dynamics 23.1 Inelastic collision Cross Sections 23.2 Coupled-Channel Equations 133.3 Matrix form of partial-wave equations 163.4 Collisions Involving Two Coupled Channels 203.5 Distorted-Waves Treatment 233.6 Optical potential models 26Bibliography 29FIGURES 31Figure 3.1 31INDEX 334 Inelastic Collisions: Adiabatic Energy Transfer 24.1 Adiabatic energy transfer cross sections 24.2 Numerical Methods 104.3 Electronically Adiabatic Rotational Transitions 17frame 214.4 T-R transfer calculations and comparisons with experimental values 244.5 Translational-Rotational-Vibrational (T-R-V) transfer 29References 36FIGURES 39Figure 4.1 39Figure 4.2 40Figure 4.3 42Figure 4.4 43Figure 4.5 44Figure 4.6 45Figure 4.7 46INDEX 47