Theoretical Methods in Condensed Phase Chemistry

1. Front Matter

   Pages i-xi

   PDF

2. Classical and Quantum Rate Theory for Condensed Phases

   • Eli Pollak

   Pages 1-46

3. Feynman Path Centroid Dynamics

   • Gregory A. Voth

   Pages 47-65

4. Proton Transfer in Condensed Phases: Beyond the Quantum Kramers Paradigm

   • Dimitri Antoniou, Steven D. Schwartz

   Pages 69-90

5. Nonstationary Stochastic Dynamics and Applications to Chemical Physics

   • Rigoberto Hernandez, Frank L. Somer Jr.

   Pages 91-116

6. Orbital-Free Kinetic-Energy Density Functional Theory

   • Yan Alexander Wang, Emily A. Carter

   Pages 117-184

7. Semiclassical Surface Hopping Methods for Nonadiabatic Transitions in Condensed Phases

   • Michael F. Herman

   Pages 185-206

8. Mechanistic Studies of Solvation Dynamics in Liquids

   • Branka M. Ladanyi

   Pages 207-233

9. Theoretical Chemistry for Heterogeneous Reactions of Atmospheric Importance. The HC1+CIONO2 Reaction on Ice

   • Roberto Bianco, James T. Hynes

   Pages 235-245

10. Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model

    • Jiali Gao, Yirong Mo

    Pages 247-268

11. Methods for Finding Saddle Points and Minimum Energy Paths

    • Graeme Henkelman, Gísli Jóhannesson, Hannes Jónsson

    Pages 269-302

12. Back Matter

    Pages 303-305

    PDF

This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.

• chemical reaction
• chemistry
• theoretical chemistry

• Albert Einstein College of Medicine, New York City, USA

  Steven D. Schwartz

Policies and ethics