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
∗ 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
Introduction to Molecular Dynamics and Chemical Kinetics
Transition State Theory.
Generalized Transition State Theory.
Theory for Unimolecular Reactions.
Chemical Reactions in Solution.
Energetic Aspects of Solvent Effects on Solutes.
Models for Chemical Reactions in Solution.
The Classical Model of Electron Transfer Reactions in Solution.
Advanced Molecular Dynamics and Chemical Kinetics
Effective Hamiltonian Approaches.
Potential Energy Surfaces.
The Reaction Path Method.
Variational Transition State Theory.
Quantum Theory for Rate Constants.
Statistical and Phase Space Methods.
Evolution of a Total System.
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.
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.