عنوان

Theories of molecular reaction dynamics :

0191525324

128134141X

1435642570

9780191525322

9781281341419

9781435642577

b539128

Theories of molecular reaction dynamics :

[Book]

the microscopic foundation of chemical kinetics

Niels Engholm Henriksen and Flemming Yssing Hansen.

Oxford ; New York

Oxford University Press

2008. ©2008

(xi, 378 pages) : illustrations

Oxford graduate texts.

Introduction --;Nuclear dynamics: the Schrödinger equation --;Thermal equilibrium: the Boltzmann distribution --;PART I GAS-PHASE DYNAMICS --;From microscopic to macroscopic descriptions --;Cross-sections and rate constants --;Thermal equilibrium --;Potential energy surfaces --;The general topology of potential energy surfaces --;Molecular electronic energies, analytical results --;Bimolecular reactions, dynamics of collisions --;Quasi-classical dynamics --;Quantum dynamics --;Rate constants, reactive flux --;Classical dynamics --;Quantum dynamics --;Bimolecular reactions, transition-state theory --;Standard derivation --;A dynamical correction factor --;Systematic derivation --;Quantum mechanical corrections --;Applications of transition-state theory --;Thermodynamic formulation --;Unimolecular reactions --;True and apparent unimolecular reactions --;Dynamical theories --;Statistical theories --;Collisional activation and reaction --;Detection and control of chemical dynamics --;Microscopic interpretation of Arrhenius parameters --;The pre-exponential factor --;The activation energy --;PART II CONDENSED-PHASE DYNAMICS --;Introduction to condensed-phase dynamics --;Solvation, the Onsager model --;Diffusion and bimolecular reactions --;Static solvent effects, transition-state theory --;An introduction to the potential of mean force --;Transition-state theory and the potential of mean force --;Dynamic solvent effects, Kramers theory --;Brownian motion, the Langevin equation --;Kramers theory for the rate constant --;Beyond Kramers, Grote-Hynes theory and MD --;PART III APPENDICES --;Appendix A Statistical mechanics --;A system of non-interacting molecules --;Classical statistical mechanics --;Appendix B Microscopic reversibility and detailed balance --;Microscopic reversibility --;Detailed balance --;Appendix C Cross-sections in various frames --;Elastic and inelastic scattering of two molecules --;Reactive scattering between two molecules --;Appendix D Classical mechanics, coordinate transformations --;Diagonalization of the internal kinetic energy --;Appendix E Small-amplitude vibrations, normal-mode coordinates --;Diagonalization of the potential energy --;Transformation of the kinetic energy --;Transformation of phase-space volumes --;Appendix F Quantum mechanics --;Basic axioms of quantum mechanics --;Application of the axioms--examples --;The flux operator --;Time-correlation function of the flux operator --;Appendix G An integral --;Appendix H Dynamics of random processes --;The Fokker-Planck equation --;The Chandrasekhar equation --;Appendix I Multidimensional integrals, Monte Carlo method --;Random sampling and importance sampling --;Index.

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.

Chemical reaction, Conditions and laws of.

Molecular dynamics.

SCIENCE -- Chemistry -- Physical & Theoretical.

Niels Engholm Henriksen and Flemming Yssing Hansen.

Flemming Yssing Hansen

Niels Engholm Henriksen

[Book]

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