Theoretical Methods in Condensed Phase Chemistry

Theoretical Methods in Condensed Phase Chemistry

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This volume presents 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 rapidly expanding fields of chemical physics, and this volume provides a snapshot of the forefront of research in this area.
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Product details

  • Hardback | 320 pages
  • 156 x 234 x 22.86mm | 625.96g
  • Dordrecht, Netherlands, United States
  • English
  • 2002 ed.
  • index, appendix
  • 0792366875
  • 9780792366874

Table of contents

Preface. 1. Classical and quantum rate theory for condensed phases; E. Pollak. 2. Feynman path centroid dynamics; G.A. Voth. 3. Proton transfer in condensed phases: beyond the quantum Kramers paradigm; D. Antoniou, S.D. Schwartz. 4. Nonstationary stochastic dynamics and applications to chemical physics; R. Hernandez, F.L. Somer Jr. 5. Orbital-free kinetic-energy density functional theory; Y.A. Wang, E.A. Carter. 6. Semiclassical surface hopping methods for nonadiabatic transitions in condensed phases; M.F. Herman. 7. Mechanistic studies of solvation dynamics in liquids; B.M. Ladanyi. 8. Theoretical chemistry of heterogeneous reactions of atmospheric importance: the HCl+ ClONO2 reaction on ice; R. Bianco, J.T. Hynes. 9. Simulation of chemical reactions in solution using an ab initio molecular orbital-valence bond model; Jiali Gao, Yirong Mo. 10. Methods for finding saddle points and minimum energy paths; G. Henkelman, et al. Appendix: The two-dimensional test problem. Index.
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