The potential of mean force between polyatomic molecules in polar molecular solvents

B. Montgomery Pettitt, Martin Karplus

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

Theoretical results obtained with the extended reference interaction site (XRISM) formalism are presented for site-site solute solvent correlations and solute-solute potentials of mean force for infinitely dilute polar molecular solutes in various polar solvents. The standard RISM site-site Ornstein-Zernike like equations, in a Coulomb renormalized form, with a hypernetted chain (HNC) analog closure are used to derive results for polar molecular solutes in polar molecular solvents. For a dipolar diatomic solute the difference in the solvation behavior between atomic and molecular solvents is examined. Finite concentration results are compared with the infinite dilution intermolecular site-site potentials of mean force for diatomic molecules in a simple fluid solvent.

Original languageEnglish (US)
Pages (from-to)781-789
Number of pages9
JournalThe Journal of Chemical Physics
Volume83
Issue number2
DOIs
StatePublished - Jan 1 1985
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'The potential of mean force between polyatomic molecules in polar molecular solvents'. Together they form a unique fingerprint.

  • Cite this