This book examines the foundational theories of chemical kinetics. The first part covers gas-phase kinetics, while the second focuses on reactions in solution. Expounding on the theory, the book explains calculation procedures in detail using modern computational tools, enabling students to directly apply the theories described. Additional chapters and appendices provide background material necessary to apply these theories. Accompanied by detailed examples using Gaussian (with Gauss View) and Matlab, this practical hands-on book provides a first step towards doing more sophisticated calculations as part of a research project. Aimed at senior undergraduate and graduate students, this book focuses on theories that provide insights into basic physical principles that govern the rates of chemical reactions.
Key Features:
- A modern, hands-on approach to learning chemical kinetic theory
- Teaches both gas-phase and solution-phase theories
- Minimal background assumed beyond a basic introductory physical chemistry course
- Strong emphasis on practical computational methods using Matlab, Gaussian and Gauss View
- Detailed instruction provided for both quantum chemical calculations and computer programming exercises
表中的内容
Preface
Acknowledgments
About the author
Symbols
Part I Gas-phase kinetics
1 A review of basic concepts in chemical kinetics
2 The Boltzmann distribution
3 Gas-phase collision theory
4 Molecular properties from Gaussian calculations
5 Potential energy surfaces
6 The statistical treatment of equilibrium
7 Transition-state theory
8 Gas-phase unimolecular reactions
9 The master equation
10 The chemical master equation
Part II Solution-phase kinetics
11 Diffusion-influenced reactions
12 Transition-state theory in solution
13 Marcus electron-transfer theory
Appendix A: Matlab programming
Index