07161nam a2200721 i 45000010014000000030004000140050017000180060019000350070015000540080041000690200025001100200024001350200025001590200027001840240035002110350025002460350022002710400040002930500024003330720017003570720023003741000038003972450080004352640098005153000071006133360021006843370026007053380032007314900027007634900034007905000043008245040051008675050223009185050326011415050129014675050147015965050174017435050172019175050221020895050143023105050263024535050339027165050229030555050296032845050167035805200819037475210048045665300029046145380036046435380078046795451197047575880061059546500023060156500036060386500049060746500030061236500059061537100054062127760049062668300031063158300034063468560059063809780750353212IOP20251030124217.0m    eo  d        cr cn |||m|||a230905s2023    enka   fob    001 0 eng d  a9780750353212qebook  a9780750353205qmobi  z9780750353199qprint  z9780750353229qmyPrint7 a10.1088/978-0-7503-5321-22doi  a(CaBNVSL)thg00083654  a(OCoLC)1396227883  aCaBNVSLbengerdacCaBNVSLdCaBNVSL 4aQD502b.R684 2023eb 7aPHVQ2bicssc 7aSCI0130502bisacsh1 aRoussel, Marc R.,d1966-eauthor.10aFoundations of chemical kinetics :ba hands-on approach /cMarc R. Roussel. 1aBristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :bIOP Publishing,c[2023]  a1 online resource (various pagings) :billustrations (some color).  atext2rdacontent  aelectronic2isbdmedia  aonline resource2rdacarrier1 a[IOP release $release]1 aIOP ebooks. [2023 collection]  a"Version: 20230801"--Title page verso.  aIncludes bibliographical references and index.0 apart 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 constants8 a2. 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 distribution8 a3. Gas-phase collision theory -- 3.1. Simple collision theory -- 3.2. Molecular beam experiments -- 3.3. Reactive scattering8 a4. Molecular properties from Gaussian calculations -- 4.1. An overview of important ideas in computational chemistry -- 4.2. Learning Gaussian8 a5. Potential energy surfaces -- 5.1. The potential energy surfaces of chemical reactions -- 5.2. The importance of the potential energy surface -- 5.3. Avoided crossings8 a6. The statistical treatment of equilibrium -- 6.1. A brief review of molecular energy levels -- 6.2. Partition functions -- 6.3. A statistical approach to equilibrium8 a7. 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 corrections8 a8. Gas-phase unimolecular reactions -- 8.1. The Lindemann mechanism -- 8.2. Some useful mathematics -- 8.3. RRK theory -- 8.4. RRKM theory8 a9. 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?8 a10. 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 algorithm8 apart 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 reactions8 a12. 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' theory8 a13. Marcus electron-transfer theory -- 13.1. A mechanistic decomposition of electron-transfer reactions -- 13.2. Harmonic model -- Appendix A. Matlab programming.3 aThis 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.  aSenior undergraduate and graduate students.  aAlso available in print.  aMode of access: World Wide Web.  aSystem requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.  aMarc 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.0 aTitle from PDF title page (viewed on September 5, 2023). 0aChemical kinetics. 0aChemical kineticsxMathematics. 0aChemical kineticsvProblems, exercises, etc. 7aChemical physics.2bicssc 7aSCIENCE / Chemistry / Physical & Theoretical.2bisacsh2 aInstitute of Physics (Great Britain),epublisher.08iPrint version:z9780750353199z9780750353229 0aIOP (Series).pRelease 23. 0aIOP ebooks.p2023 collection.40uhttps://iopscience.iop.org/book/mono/978-0-7503-5321-2