Advanced Molecular Dynamics and Chemical Kinetics

ISBN-13: 9780471127406 / Angielski / Twarda / 1997 / 288 str.

Gert D. Billing; Kurt V. Mikkelsen; Fert D. Billing

Opis

This monograph is a second volume to an introductory text concerning molecular reaction dynamics, the use of mathematical model systems based on statistical assumptions to calculate the probability of a chemical reaction and chemical kinetics. It combines the theories of chemical kinetics and molecular reaction dynamics into a single location and includes coverage of Wavepacket propagation, potential energy surfaces, non-equilibrium solvation, photodissociation and more.

Spis treści

Introduction to Molecular Dynamics and Chemical Kinetics

Interaction Potentials.

Relative Motion.

Collisional Approach.

Partition Functions.

Transition State Theory.

Generalized Transition State Theory.

Theory for Unimolecular Reactions.

Classical Dynamics.

Nonadiabatic Transitions.

Surface Kinetics.

Chemical Reactions in Solution.

Energetic Aspects of Solvent Effects on Solutes.

Models for Chemical Reactions in Solution.

Kramers′ Theory.

The Classical Model of Electron Transfer Reactions in Solution.

Appendices.

Index.

Advanced Molecular Dynamics and Chemical Kinetics

Second Quantization.

Effective Hamiltonian Approaches.

Semiclassical Theories.

Wavepacket Propagation.

Potential Energy Surfaces.

The Reaction Path Method.

Variational Transition State Theory.

Quantum Theory for Rate Constants.

Statistical and Phase Space Methods.

Photodissociation.

Density Operators.

Evolution of a Total System.

Nonequilibrium Solvation.

Molecular Properties of Solvated Molecules.

Magnetic Properties of Solvated Molecules.

Quantum Model for Electron Transfer.

Electron Transfer Coupling Elements.

Electron Transfer Reactions Coupled to a Quantum Mechanical Radiation Field.

Proton Transfer Reactions in Solution.

Appendices.

Bibliography.

Index.

O autorze

GERT D. BILLING is Professor of Theoretical Chemistry at the University of Copenhagen. He serves as referee and sits on the editorial boards of numerous professional journals and has been a visiting professor at many universities and research institutions worldwide. Professor Billing is the author or coauthor of over 250 published papers and 150 conference presentations as well as Wiley′s Introduction to Molecular Dynamics and Chemical Kinetics.

KURT V. MIKKELSEN is Associate Professor in the Department of Chemistry, University of Copenhagen, Denmark. He has been an invited lecturer at dozens of universities and conferences in Europe and the United States and has published 80 papers in international journals as well as coauthoring Introduction to Molecular Dynamics and Chemical Kinetics.

Blurb

A comprehensive, in–depth presentation of theoretical underpinnings and mathematical techniques

This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high–level text for PhD and postdoctoral researchers.

Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in–depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of:
∗ Second Quantization
∗ Semiclassical Theory
∗ Quantum Theory of Reaction Rates
∗ Feynman Path Integrals
∗ Wavepacket Propagation and Grid Methods
∗ Photodissociation
∗ Molecular Properties of Solvated Molecules
∗ Quantum Model for Electron Transfer
∗ Electron Transfer Coupling Elements
∗ Proton Transfer Reactions in Solution

This is the ideal reference for seasoned professionals in molecular reaction dynamics as well as for younger researchers who may want to enter the field or simply wish to learn more about it.

Also available: Introduction to Molecular Dynamics and Chemical Kinetics

Gert D. Billing and Kurt V. Mikkelsen