Theories of Molecular Reaction Dynamics
The Microscopic Foundation of Chemical Kinetics, Second Edition
Series: Oxford Graduate Texts;
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Product details:
- Publisher OUP Oxford
- Date of Publication 22 August 2024
- ISBN 9780198899273
- Binding Paperback
- No. of pages464 pages
- Size 245x171x25 mm
- Weight 786 g
- Language English 539
Categories
Short description:
This book describes how chemical reactions take place at the atomic level and how one can calculate the rate of such reactions. The book features a systematic and comprehensive presentation of the subject with a wide range of examples and end-of-chapter problems.
MoreLong description:
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.
I strongly recommend this book to graduate students, instructors, and anyone working or interested in the field. The book can also be an excellent complement to other physical chemistry courses. This book is a fantastic resource. I will definitely use it as a learning and reference material for myself and for my research group.
Table of Contents:
Introduction
PART I: Gas-phase dynamics
From microscopic to macroscopic descriptions
Potential energy surfaces
Bimolecular reactions, dynamics of collisions
Rate constants, reactive flux
Bimolecular reactions, transition-state theory
Unimolecular reactions
Microscopic interpretation of Arrhenius parameters
PART II: Condensed-phase dynamics
Introduction to condensed-phase dynamics
Static solvent effects, transition-state theory
Dynamic solvent effects, Kramers theory and beyond
PART III: Appendices
Statistical Mechanics
Microscopic reversibility and detailed balance
Cross sections in various frames
Classical mechanics, coordinate transformations
Small vibrations and normal mode coordinates
An Integral
Dynamics of random processes
Multidimensional integrals, Monte Carlo method
