Hirata Molecular Theory of Solvation

Erscheinungsjahr 2006
ISBN: 978-1-4020-2590-7
Verlag: Springer Netherland
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, Band 24, 358 Seiten, eBook

Reihe: Understanding Chemical Reactivity

Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.

Zielgruppe

Research

Autoren/Hrsg.

Hirata, F.

Inhaltsverzeichnis

Theory of Molecular Liquids.- Electronic Structure and Chemical Reaction in Solution.- Conformational Stability of Biomolecules in Solution.- Three-dimensional Rism Theory for Molecular Liquids and Solid-Liquid Interfaces.- Dynamical Processes in Solution.