TY  - BOOK
AU  - Roussel,Marc R.
ED  - Institute of Physics (Great Britain),
TI  - Foundations of chemical kinetics: a hands-on approach 
T2  - [IOP release $release]
SN  - 9780750353212
AV  - QD502 .R684 2023eb
PY  - 2023///]
CY  - Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK)
PB  - IOP Publishing
KW  - Chemical kinetics
KW  - Mathematics
KW  - Problems, exercises, etc
KW  - Chemical physics
KW  - bicssc
KW  - SCIENCE / Chemistry / Physical & Theoretical
KW  - bisacsh
N1  - "Version: 20230801"--Title page verso; Includes bibliographical references and index; 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; Senior undergraduate and graduate students; Also available in print
N2  - 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
UR  - https://iopscience.iop.org/book/mono/978-0-7503-5321-2
ER  -