Theoretical Methods in Condensed Phase Chemistry

Eli Pollak (auth.), Steven D. Schwartz (eds.)9780306469497, 9780792366874, 0792366875

This book presents some of the most recent advances in the theory of chemical processes in the condensed phase. The approaches and applications studied in the book vary widely from classical mechanics to quantum mechanics, encompassing a range of systems from atom transfer reactions in simple fluids to charge transfer in water to biological systems. Each chapter presents an overview of a state-of-the-art technique by investigators who have been at the forefront of developing the approaches. The theoretical study of condensed phase chemistry is one of the most exciting and rapidly expanding fields of chemical physics, and this volume provides a snapshot of the forefront of research in this area.

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Table of contents :
Classical and Quantum Rate Theory for Condensed Phases….Pages 1-46
Feynman Path Centroid Dynamics….Pages 47-65
Proton Transfer in Condensed Phases: Beyond the Quantum Kramers Paradigm….Pages 69-90
Nonstationary Stochastic Dynamics and Applications to Chemical Physics….Pages 91-116
Orbital-Free Kinetic-Energy Density Functional Theory….Pages 117-184
Semiclassical Surface Hopping Methods for Nonadiabatic Transitions in Condensed Phases….Pages 185-206
Mechanistic Studies of Solvation Dynamics in Liquids….Pages 207-233
Theoretical Chemistry for Heterogeneous Reactions of Atmospheric Importance. The HC1+CIONO 2 Reaction on Ice….Pages 235-245
Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model….Pages 247-268
Methods for Finding Saddle Points and Minimum Energy Paths….Pages 269-302