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.
Author(s): Niels E. Henriksen, Flemming Y. Hansen
Series: Oxford Graduate Texts
Edition: 2
Publisher: Oxford University Press
Year: 2018
Language: English
Pages: 464
Title_Pages
Preface_to_the_First_Edition
Preface_to_the_Second_Edition
Introduction
From_Microscopic_to_Macroscopic_Descriptions
Potential_Energy_Surfaces
Bimolecular_Reactions_Dynamics_of_Collisions
Rate_Constants_Reactive_Flux
Bimolecular_Reactions_TransitionState_Theory
Unimolecular_Reactions
Microscopic_Interpretation_of_Arrhenius_Parameters
Introduction_to_CondensedPhase_Dynamics
Static_Solvent_Effects_TransitionState_Theory
Dynamic_Solvent_Effects_Kramers_Theory_and_Beyond
A_Adiabatic_and_NonAdiabatic_ElectronNuclear_Dynamics
B_Statistical_Mechanics
oso-9780198805014-appendix-2-bibliography-11
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Flemming Yssing Hansen
C_Microscopic_Reversibility_and_Detailed_Balance
oso-9780198805014-appendix-3-bibliography-12
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Flemming Yssing Hansen
D_Crosssections_in_Various_Frames
E_Internal_Kinetic_Energy_Jacobi_Coordinates
oso-9780198805014-appendix-5-bibliography-13
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Flemming Yssing Hansen
F_SmallAmplitude_Vibrations_NormalMode_Coordinates
oso-9780198805014-appendix-6-bibliography-14
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G_Quantum_Mechanics
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Flemming Yssing Hansen
H_An_Integral
I_Dynamics_of_Random_Processes
oso-9780198805014-appendix-9-bibliography-16
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Flemming Yssing Hansen
J_Multidimensional_Integrals_Monte_Carlo_Method
oso-9780198805014-appendix-10-bibliography-17
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Further reading/references
Niels Engholm Henriksen
Flemming Yssing Hansen
Index
