Theoretical methods in condensed phase chemistry

✍ Scribed by S.D. Schwartz

• Publisher: Springer
• Year: 2000
• Tongue: English
• Leaves: 318
• Series: Progress in Theoretical Chemistry and Physics, Volume 5
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Preliminaries......Page 1
Contents......Page 8
1. Classical and quantum rate theory for condensed phases......Page 14
2. Feynman path centroid dynamics......Page 60
3. Proton transfer in condensed phases: beyond the quantum Kramers paradigm......Page 82
4. Nonstationary stochastic dynamics and applications to Chemical Physics......Page 104
5. Orbital-free kinetic-energy density functional theory......Page 130
6. Semiclassical surface hopping methods for nonadiabatic Transitions in codensed phases......Page 198
7. Mechanistic studies of solvation dynamics in liquids......Page 220
8. Theoretical chemistry of heterogeneous reactions of atmospheric Importance the HC1 + CIONO2 Reaction on Ice......Page 248
9. Simulation of chamical reactions in solution using an abinitio molecular orbital-valence bond model......Page 260
10. Methods for finding saddle points and minimum energy Paths......Page 282
Index......Page 316