Theories of molecular reaction dynamics : the microscopic foundation of chemical kinetics / Niels Engholm Henriksen and Flemming Yssing Hansen

Author: Henriksen, Niels Engholm
Published: Oxford, United Kingdom ; New York, NY : Oxford University Press, 2019.
Edition: Second edition.
Physical Description: xiii, 443 pages ; 26 cm.
Additional Creators: Hansen, Flemming Yssing

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Series

Oxford graduate texts

Contents

Machine generated contents note: 1.Introduction -- 1.1.Nuclear Dynamics: The Schrodinger Equation -- 1.2.Thermal Equilibrium: The Boltzmann Distribution -- Further reading/references -- Problems -- pt. I Gas-Phase Dynamics -- 2.From Microscopic to Macroscopic Descriptions -- 2.1.Cross-Sections and Rate Constants -- 2.2.Thermal Equilibrium -- Further reading/references -- Problems -- 3.Potential Energy Surfaces -- 3.1.The General Topology of Potential Energy Surfaces -- 3.2.Molecular Electronic Energies, Analytical Results -- Further reading/references -- Problems -- 4.Bimolecular Reactions, Dynamics of Collisions -- 4.1.Quasi-Classical Dynamics -- 4.2.Quantum Dynamics -- Further reading/references -- Problems -- 5.Rate Constants, Reactive Flux -- 5.1.Classical Dynamics -- 5.2.Quantum Dynamics -- Further reading/references -- Problems -- 6.Bimolecular Reactions, Transition-State Theory -- 6.1.Standard Derivation -- 6.2.A Dynamical Correction Factor -- 6.3.Systematic Derivation -- 6.4.Barrier Crossing, Quantum Mechanics -- 6.5.Applications of Transition-State Theory -- 6.6.Thermodynamic Formulation -- Further reading/references -- Problems -- 7.Unimolecular Reactions -- 7.1.True and Apparent Unimolecular Reactions -- 7.2.Dynamical Theories -- 7.3.Statistical Theories -- 7.4.Collisional Energy Transfer and Reaction -- 7.5.Detection and Control of Chemical Dynamics -- Further reading/references -- Problems -- 8.Microscopic Interpretation of Arrhenius Parameters -- 8.1.The Pre-Exponential Factor -- 8.2.The Activation Energy -- Problems -- pt. II Condensed-Phase Dynamics -- 9.Introduction to Condensed-Phase Dynamics -- 9.1.Solvation: The Born and Onsager Models -- 9.2.Diffusion and Bimolecular Reactions -- Further reading/references -- Problems -- 10.Static Solvent Effects, Transition-State Theory -- 10.1.An Introduction to the Potential of Mean Force -- 10.2.Transition-State Theory and the Potential of Mean Force -- Further reading/references -- Problems -- 11.Dynamic Solvent Effects: Kramers Theory and Beyond -- 11.1.Brownian Motion, the Langevin Equation -- 11.2.Kramers Theory for the Rate Constant -- 11.3.Beyond Kramers: Grote-Hynes Theory and MD -- Further reading/references -- Problems -- pt. III Appendices -- B.1.A System of Non-Interacting Molecules -- B.2.Classical Statistical Mechanics -- Further reading/references -- C.1.Microscopic Reversibility -- C.2.Detailed Balance -- Further reading/references -- D.1.Elastic and Inelastic Scattering of Two Molecules -- D.2.Reactive Scattering between Two Molecules -- E.1.Diagonalization of the Internal Kinetic Energy -- E.2.Mass-Weighted Skewed Angle Coordinate Systems -- Further reading/references -- F.1.Diagonalization of the Potential Energy -- F.2.Transformation of the Kinetic Energy -- F.3.Transformation of Phase-Space Volumes -- Further reading/references -- G.1.Basic Axioms of Quantum Mechanics -- G.2.Application of the Axioms---Examples -- G.3.The Flux Operator -- G.4.Time-Correlation Function of the Flux Operator -- Further reading/references -- I.1.The Fokker-Planck Equation -- I.2.The Chandrasekhar Equation -- Further reading/references -- J.1.Random Sampling and Importance Sampling -- Further reading/references.

Subject(s)

ISBN

0198805012 hardcover
9780198805014 hardcover

Bibliography Note

Includes bibliographical references and index.

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