Advanced Molecular Dynamics and Chemical Kinetics

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.