© 2003

Molecular Theory of Solvation

  • Fumio Hirata

Part of the Understanding Chemical Reactivity book series (UCRE, volume 24)

Table of contents

  1. Front Matter
    Pages i-x
  2. Fumio Hirata
    Pages 1-60
  3. Masahiro Kinoshita
    Pages 101-168
  4. Song-Ho Chong
    Pages 277-349
  5. Back Matter
    Pages 351-358

About this book


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.


Ion chemical reaction chemistry electrolyte quantum chemistry structure

Editors and affiliations

  • Fumio Hirata
    • 1
  1. 1.Institute for Molecular ScienceOkazakiJapan

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