Viser: Quantum Molecular Dynamics - Energy Transfer and Reactivity
Quantum Molecular Dynamics Vital Source e-bog
David A. Micha
(2025)
Quantum Molecular Dynamics
Energy Transfer and Reactivity
David A. Micha
(2025)
Sprog: Engelsk
om ca. 15 hverdage
Detaljer om varen
- 1. Udgave
- Vital Source E-book
- Udgiver: John Wiley & Sons (Oktober 2025)
- ISBN: 9781119319269
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.
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Detaljer om varen
- Hardback: 336 sider
- Udgiver: John Wiley & Sons, Limited (November 2025)
- ISBN: 9780470383735
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.
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
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