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001 9780750353212
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008 230905s2023 enka fob 001 0 eng d
020 _a9780750353212
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020 _a9780750353205
_qmobi
020 _z9780750353199
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020 _z9780750353229
_qmyPrint
024 7 _a10.1088/978-0-7503-5321-2
_2doi
035 _a(CaBNVSL)thg00083654
035 _a(OCoLC)1396227883
040 _aCaBNVSL
_beng
_erda
_cCaBNVSL
_dCaBNVSL
050 4 _aQD502
_b.R684 2023eb
072 7 _aPHVQ
_2bicssc
072 7 _aSCI013050
_2bisacsh
100 1 _aRoussel, Marc R.,
_d1966-
_eauthor.
_996687
245 1 0 _aFoundations of chemical kinetics :
_ba hands-on approach /
_cMarc R. Roussel.
264 1 _aBristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :
_bIOP Publishing,
_c[2023]
300 _a1 online resource (various pagings) :
_billustrations (some color).
336 _atext
_2rdacontent
337 _aelectronic
_2isbdmedia
338 _aonline resource
_2rdacarrier
490 1 _a[IOP release $release]
490 1 _aIOP ebooks. [2023 collection]
500 _a"Version: 20230801"--Title page verso.
504 _aIncludes bibliographical references and index.
505 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 constants
505 8 _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 distribution
505 8 _a3. Gas-phase collision theory -- 3.1. Simple collision theory -- 3.2. Molecular beam experiments -- 3.3. Reactive scattering
505 8 _a4. Molecular properties from Gaussian calculations -- 4.1. An overview of important ideas in computational chemistry -- 4.2. Learning Gaussian
505 8 _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 crossings
505 8 _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 equilibrium
505 8 _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 corrections
505 8 _a8. Gas-phase unimolecular reactions -- 8.1. The Lindemann mechanism -- 8.2. Some useful mathematics -- 8.3. RRK theory -- 8.4. RRKM theory
505 8 _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?
505 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 algorithm
505 8 _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 reactions
505 8 _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' theory
505 8 _a13. Marcus electron-transfer theory -- 13.1. A mechanistic decomposition of electron-transfer reactions -- 13.2. Harmonic model -- Appendix A. Matlab programming.
520 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.
521 _aSenior undergraduate and graduate students.
530 _aAlso available in print.
538 _aMode of access: World Wide Web.
538 _aSystem requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.
545 _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.
588 0 _aTitle from PDF title page (viewed on September 5, 2023).
650 0 _aChemical kinetics.
_973695
650 0 _aChemical kinetics
_xMathematics.
_996688
650 0 _aChemical kinetics
_vProblems, exercises, etc.
_996689
650 7 _aChemical physics.
_2bicssc
_996690
650 7 _aSCIENCE / Chemistry / Physical & Theoretical.
_2bisacsh
_964532
710 2 _aInstitute of Physics (Great Britain),
_epublisher.
_917702
776 0 8 _iPrint version:
_z9780750353199
_z9780750353229
830 0 _aIOP (Series).
_pRelease 23.
830 0 _aIOP ebooks.
_p2023 collection.
856 4 0 _uhttps://iopscience.iop.org/book/mono/978-0-7503-5321-2
942 _cE-Books
999 _c68408
_d68408