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Theoretical methods in condensed phase chemistry
1 online resource (xi, 304 pages) : illustrations.
Annotation Provides a window on the rapidly growing body of theoretical studies of condensed phase chemistry. Approaches and applications studied here range 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. Specific subjects include classical and quantumrate theory for condensed phases, Feynman path centroid dynamics, proton transfer in condensed phases, orbital- free kinetic-energy density functional theory, and mechanistic studies of solvation dynamics in liquids. Schwartz is affiliated with the Albert Einstein College of Medicine. Annotation c. Book News, Inc., Portland, OR (booknews.com).
Classical and quantum rate theory for condensed phases / Eli Pollak -- The GLE as a paradigm of condensed phase systems -- Variational rate theory -- Turnover theory -- Quantum rate theory -- Feynman path centroid dynamics / Gregory A. Voth -- The centroid distribution function -- Exact formulation of centroid dynamics -- The centroid molecular dynamics approximation -- Some applications of centroid molecular dynamics -- Proton transfer in condensed phases: beyond the quantum Kramers paradigm / Dimitri Antoniou, Steven D. Schwartz -- Calculation of quantum transfer rates -- Rate promoting vibrations -- Position-dependent friction -- Effect of low-frequency modes of the environment -- Nonstationary stochastic dynamics and applications to chemical physics / Rigoberto Hernandez, Frank L. Somer, Jr. -- Nonstationary stochastic models -- Application to polymer systems -- Application to protein folding -- Orbital-free kinetic-energy density functional theory / Yan A. Wang, Emily A. Carter -- The Thomas-Fermi model and extensions -- The von Weizsacker model and extensions -- Correct response behavior -- Nonlocal density approximations -- Numerical implementations -- Applications and future prospects -- Semiclassical surface hopping methods for nonadiabatic transitions in condensed phases / Michael F. Herman -- Semiclassical surface-hopping methods for nonadiabatic problems -- Numerical calculations of vibrational population relaxation -- Mechanistic studies of solvation dynamics in liquids / Branka M. Ladanyi.
Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. http://purl.oclc.org/DLF/benchrepro0212 MiAaHDL
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Includes bibliographical references and index.
Dordrecht ; Boston : Kluwer Academic Publishers, ©2000
Progress in theoretical chemistry and physics ; v. 5