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Viser: Theories of Molecular Reaction Dynamics - The Microscopic Foundation of Chemical Kinetics, Second Edition
Theories of Molecular Reaction Dynamics
The Microscopic Foundation of Chemical Kinetics, Second Edition
Niels E. Henriksen og Flemming Y. Hansen
(2024)
Sprog: Engelsk
Oxford University Press
483,00 kr.
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Detaljer om varen
- Paperback: 464 sider
- Udgiver: Oxford University Press (August 2024)
- Forfattere: Niels E. Henriksen og Flemming Y. Hansen
- ISBN: 9780198899273
This book deals with a central topic at the interface of chemistry and physics -- the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects.
Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.
Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.
1. IntroductionPART I: Gas-phase dynamics2. From microscopic to macroscopic descriptions3. Potential energy surfaces4. Bimolecular reactions, dynamics of collisions5. Rate constants, reactive flux6. Bimolecular reactions, transition-state theory7. Unimolecular reactions8. Microscopic interpretation of Arrhenius parametersPART II: Condensed-phase dynamics9. Introduction to condensed-phase dynamics10. Static solvent effects, transition-state theory11. Dynamic solvent effects, Kramers theory and beyondPART III: AppendicesAppendix A. Statistical MechanicsAppendix B. Microscopic reversibility and detailed balanceAppendix C. Cross sections in various framesAppendix D. Classical mechanics, coordinate transformationsAppendix E. Small vibrations and normal mode coordinatesAppendix F. An IntegralAppendix G. Dynamics of random processesAppendix H. Multidimensional integrals, Monte Carlo method
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