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

Bernard Pettitt, Martin Karplus

Research output: Contribution to journalArticle

24 Citations (Scopus)

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
StatePublished - 1985
Externally publishedYes

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polyatomic molecules
solutes
Molecules
Solvation
Dilution
diatomic molecules
closures
solvation
dilution
Fluids
analogs
formalism
fluids
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The potential of mean force between polyatomic molecules in polar molecular solvents. / Pettitt, Bernard; Karplus, Martin.

In: The Journal of Chemical Physics, Vol. 83, No. 2, 1985, p. 781-789.

Research output: Contribution to journalArticle

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