The contribution of hydrogen bonding to the structure of liquid methanol

Bernard Pettitt, Peter J. Rossky

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

We present a study of the structure of liquid methanol using the recently proposed extended RISM integral equation and Jorgensen's transferable intermolecular potentials (TIPS). Results are obtained as a function of molecular "polarity" by scaling the partial Coulombic charges located at molecular interaction sites; at full polarity we compare to computer simulation results for the same potential. At the experimental density it is found that packing forces are predominant in determining many features of the liquid structure, as reflected in site-site correlation functions. The influence of hydrogen bonding is best characterized as a narrowing in the molecular distributions, resulting from an accommodation of the attractive forces within structural alternatives consistent with packing constraints.

Original languageEnglish (US)
Pages (from-to)7296-7299
Number of pages4
JournalThe Journal of Chemical Physics
Volume78
Issue number12
StatePublished - 1982
Externally publishedYes

Fingerprint

Methanol
Molecular polarity
polarity
Hydrogen bonds
methyl alcohol
Molecular interactions
accommodation
Liquids
molecular interactions
hydrogen
liquids
Integral equations
integral equations
computerized simulation
scaling
Computer simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The contribution of hydrogen bonding to the structure of liquid methanol. / Pettitt, Bernard; Rossky, Peter J.

In: The Journal of Chemical Physics, Vol. 78, No. 12, 1982, p. 7296-7299.

Research output: Contribution to journalArticle

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