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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 GaussView) 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 GaussView
- Detailed instruction provided for both quantum chemical calculations and computer programming exercises
Marc Roussel earned a Bachelor's degree in Chemical Physics from Queen's University in 1988. He then went on to graduate work in the Chemical Physics Theory Group at the University of Toronto under the supervision of Simon J. Fraser, earning an M.Sc. in 1990 and a Ph.D. in 1994. Marc subsequently took up an NSERC Postdoctoral Fellowship with Professor Michael C. Mackey in the Physiology Department at McGill University. In 1995, Marc was hired as a tenure-track Assistant Professor by the Department of Chemistry at the University of Lethbridge. He was promoted to Associate Professor in 2000, and to Professor in 2005. Marc maintains a vigorous research program in mathematical biology, including fundamental work on the formulation and analysis of models, and applied studies of gene expression systems. He teaches a broad range of courses in introductory and physical chemistry, as well as more specialized courses in nonlinear dynamics and mathematical biology. He has authored a textbook entitled A Life Scientist's Guide to Physical Chemistry (Cambridge University Press, 2012), as well as a previous title in the IOP ebook series, Nonlinear Dynamics: A Hands-On Introductory Survey.
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