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Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics 2nd Revised edition [Kõva köide]

(Department of Chemistry, Technical University Denmark), (Department of Chemistry, Technical University of Denmark)
  • Formaat: Hardback, 464 pages, kõrgus x laius x paksus: 249x178x28 mm, kaal: 1033 g
  • Sari: Oxford Graduate Texts
  • Ilmumisaeg: 15-Nov-2018
  • Kirjastus: Oxford University Press
  • ISBN-10: 0198805012
  • ISBN-13: 9780198805014
Teised raamatud teemal:
Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics 2nd Revised editionSuurem pilt
  • Formaat: Hardback, 464 pages, kõrgus x laius x paksus: 249x178x28 mm, kaal: 1033 g
  • Sari: Oxford Graduate Texts
  • Ilmumisaeg: 15-Nov-2018
  • Kirjastus: Oxford University Press
  • ISBN-10: 0198805012
  • ISBN-13: 9780198805014
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9780198805014.html
Märksõnad:
This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects.

Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.

The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Arvustused

I strongly recommend this book to graduate students, instructors, and anyone working or interested in the field. The book can also be an excellent complement to other physical chemistry courses. This book is a fantastic resource. I will definitely use it as a learning and reference material for myself and for my research group. * Pedro H. C. Camargo, Department of Chemistry, University of Helsinki, Journal of Materials Science * A topic of fundamental importance in physical chemistry and chemical physics. * Jonathan Connor, University of Manchester * This book is a comprehensive monograph on all the aspects of the molecular reaction dynamics and is useful for all the specialists in physico-chemical and chemical fields. * Corina Cernatescu, IASI Polytechnic Magazine *

1 Introduction
1(20)
1.1 Nuclear Dynamics: The Schrodinger Equation
5(7)
1.2 Thermal Equilibrium: The Boltzmann Distribution
12(9)
Further reading/references
15(1)
Problems
15(6)
Part I Gas-Phase Dynamics
2 From Microscopic to Macroscopic Descriptions
21(17)
2.1 Cross-Sections and Rate Constants
22(7)
2.2 Thermal Equilibrium
29(9)
Further reading/references
36(1)
Problems
36(2)
3 Potential Energy Surfaces
38(19)
3.1 The General Topology of Potential Energy Surfaces
40(5)
3.2 Molecular Electronic Energies, Analytical Results
45(12)
Further reading/references
55(1)
Problems
55(2)
4 Bimolecular Reactions, Dynamics of Collisions
57(67)
4.1 Quasi-Classical Dynamics
58(41)
4.2 Quantum Dynamics
99(25)
Further reading/references
119(1)
Problems
119(5)
5 Rate Constants, Reactive Flux
124(35)
5.1 Classical Dynamics
126(20)
5.2 Quantum Dynamics
146(13)
Further reading/references
157(1)
Problems
157(2)
6 Bimolecular Reactions, Transition-State Theory
159(38)
6.1 Standard Derivation
163(4)
6.2 A Dynamical Correction Factor
167(4)
6.3 Systematic Derivation
171(2)
6.4 Barrier Crossing, Quantum Mechanics
173(8)
6.5 Applications of Transition-State Theory
181(7)
6.6 Thermodynamic Formulation
188(9)
Further reading/references
191(1)
Problems
191(6)
7 Unimolecular Reactions
197(49)
7.1 True and Apparent Unimolecular Reactions
199(7)
7.2 Dynamical Theories
206(9)
7.3 Statistical Theories
215(14)
7.4 Collisional Energy Transfer and Reaction
229(3)
7.5 Detection and Control of Chemical Dynamics
232(14)
Further reading/references
242(1)
Problems
242(4)
8 Microscopic Interpretation of Arrhenius Parameters
246(13)
8.1 The Pre-Exponential Factor
247(2)
8.2 The Activation Energy
249(10)
Problems
255(4)
Part II Condensed-Phase Dynamics
9 Introduction to Condensed-Phase Dynamics
259(22)
9.1 Solvation: The Born and Onsager Models
261(6)
9.2 Diffusion and Bimolecular Reactions
267(14)
Further reading/references
279(1)
Problems
280(1)
10 Static Solvent Effects, Transition-State Theory
281(23)
10.1 An Introduction to the Potential of Mean Force
283(2)
10.2 Transition-State Theory and the Potential of Mean Force
285(19)
Further reading/references
302(1)
Problems
303(1)
11 Dynamic Solvent Effects: Kramers Theory and Beyond
304(33)
11.1 Brownian Motion, the Langevin Equation
307(3)
11.2 Kramers Theory for the Rate Constant
310(9)
11.3 Beyond Kramers: Grote-Hynes Theory and MD
319(18)
Further reading/references
332(1)
Problems
332(5)
Part III Appendices
Appendix A Adiabatic and Non-Adiabatic Electron-Nuclear Dynamics
337(3)
Appendix B Statistical Mechanics
340(15)
B.1 A System of Non-Interacting Molecules
341(6)
B.2 Classical Statistical Mechanics
347(8)
Further reading/references
354(1)
Appendix C Microscopic Reversibility and Detailed Balance
355(11)
C.1 Microscopic Reversibility
355(7)
C.2 Detailed Balance
362(4)
Furuher reading/references
365(1)
Appendix D Cross-sections in Various Frames
366(19)
D.1 Elastic and Inelastic Scattering of Two Molecules
367(11)
D.2 Reactive Scattering between Two Molecules
378(7)
Appendix E Internal Kinetic Energy, Jacobi Coordinates
385(10)
E.1 Diagonalization of the Internal Kinetic Energy
385(6)
E.2 Mass-Weighted Skewed Angle Coordinate Systems
391(4)
Further reading/references
394(1)
Appendix F Small-Amplitude Vibrations, Normal-Mode Coordinates
395(7)
F.1 Diagonalization of the Potential Energy
395(3)
F.2 Transformation of the Kinetic Energy
398(1)
F.3 Transformation of Phase-Space Volumes
399(3)
Further reading/references
401(1)
Appendix G Quantum Mechanics
402(19)
G.1 Basic Axioms of Quantum Mechanics
402(3)
G.2 Application of the Axioms---Examples
405(6)
G.3 The Flux Operator
411(5)
G.4 Time-Correlation Function of the Flux Operator
416(5)
Further reading/references
420(1)
Appendix H An Integral
421(3)
Appendix I Dynamics of Random Processes
424(11)
I.1 The Fokker-Planck Equation
426(5)
I.2 The Chandrasekhar Equation
431(4)
Further reading/references
434(1)
Appendix J Multidimensional Integrals, Monte Carlo Method
435(6)
J.1 Random Sampling and Importance Sampling
436(5)
Further reading/references
439(2)
Index 441
Niels Engholm Henriksen holds a Ph.D. in chemical physics from the Technical University of Denmark and a D.Sc. from the University of Copenhagen. After his postdoctoral work in the United States with E.J. Heller, he became a senior research scholar at the University of Copenhagen. Since 1991, NEH has been affiliated with the Technical University of Denmark. His research interests cover various aspects of theoretical molecular reaction dynamics including femtochemistry.

Flemming Yssing Hansen has a Ph.D. in physical chemistry from the Technical University of Denmark. From 1973-2012 he held a position as associate professor in physical chemistry at the Technical University of Denmark and served during that time a 15 year period as chairman of the Department of Physical Chemistry. Since 2012, he has held an emeritus position at the Department of Chemistry, the Technical University of Denmark. He has spent extensive time in Chile and USA as a visiting professor at various universities and was appointed as adjunct professor in Physics at the University of Missouri-Columbia. His research interests cover a wide range of aspects within thermodynamics, statistical mechanics, quantum mechanics and molecular dynamics simulations.