Foundations of chemical kinetics : a hands-on approach / Marc R. Roussel.

Format:

Book

Author/Creator:

Roussel, Marc R., 1966- author.

Contributor:

Institute of Physics (Great Britain), publisher.

Series:

IOP (Series). Release 23.

IOP ebooks. 2023 collection.

[IOP release $release]

IOP ebooks. [2023 collection]

Language:

English

Subjects (All):

Chemical kinetics.

Chemical kinetics--Mathematics.

Chemical kinetics--Problems, exercises, etc.

Physical Description:

1 online resource (various pagings) : illustrations (some color).

Place of Publication:

Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2023]

System Details:

Mode of access: World Wide Web.

System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.

Biography/History:

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.

Summary:

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.

Contents:

part I. Gas-phase kinetics. 1. A review of basic concepts in chemical kinetics

1.1. Some basic definitions

1.2. The steady-state and equilibrium approximations

1.3. The temperature dependence of rate constants

2. The Boltzmann distribution

2.1. Statistical ideas in molecular science

2.2. The Boltzmann distribution

2.3. The Boltzmann distribution in classical mechanics

2.4. Vibrational energy levels and the density of states

2.5. The derivation of the Arrhenius equation

2.6. The Maxwell-Boltzmann distribution

3. Gas-phase collision theory

3.1. Simple collision theory

3.2. Molecular beam experiments

3.3. Reactive scattering

4. Molecular properties from Gaussian calculations

4.1. An overview of important ideas in computational chemistry

4.2. Learning Gaussian

5. Potential energy surfaces

5.1. The potential energy surfaces of chemical reactions

5.2. The importance of the potential energy surface

5.3. Avoided crossings

6. The statistical treatment of equilibrium

6.1. A brief review of molecular energy levels

6.2. Partition functions

6.3. A statistical approach to equilibrium

7. Transition-state theory

7.1. The thermodynamic formalism

7.2. Calculating rate constants in TST

7.3. Strong and weak points of TST

7.4. Variational transition-state theory

7.5. Tunneling corrections

8. Gas-phase unimolecular reactions

8.1. The Lindemann mechanism

8.2. Some useful mathematics

8.3. RRK theory

8.4. RRKM theory

9. The master equation

9.1. The derivation of the master equation

9.2. The master equation and the equilibrium distribution

9.3. IVR in the RRK theory : a master equation approach

9.4. The kinetic Monte Carlo algorithm

9.5. Theories or models?

10. The chemical master equation

10.1. The chemical master equation

10.2. The reaction propensities

10.3. The stationary distribution

10.4. The relationship between the chemical master equation and mass-action kinetics

10.5. The CME and the curse of dimensionality

10.6. The Gillespie stochastic simulation algorithm

part II. Solution-phase kinetics. 11. Diffusion-influenced reactions

11.1. Some useful concepts from vector calculus

11.2. The chemical potential

11.3. Diffusion

11.4. The theory of diffusion-influenced reactions

12. Transition-state theory in solution

12.1. Should we be using transition-state theory for reactions in solution?

12.2. Rate constants in solution according to transition-state theory

12.3. What transition-state theory tells us about reactions in solution

12.4. Kramers' theory

13. Marcus electron-transfer theory

13.1. A mechanistic decomposition of electron-transfer reactions

13.2. Harmonic model

Appendix A. Matlab programming.

Notes:

"Version: 20230801"--Title page verso.

Includes bibliographical references and index.

Title from PDF title page (viewed on September 5, 2023).

Other Format:

Print version:

ISBN:

9780750353212

9780750353205

OCLC:

1396227883

Access Restriction:

Restricted for use by site license.