The coupling of long and short range correlations in ISM liquids

Peter J. Rossky; B. Montgomery Pettitt; George Stell

doi:10.1080/00268978300103021

The coupling of long and short range correlations in ISM liquids

Peter J. Rossky, B. Montgomery Pettitt, George Stell

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

A simple modification of the HNC-like closure within the extended RISM equation formalism is considered which assures that the asymptotic form of the site-site direct correlation functions is consistent with the dielectric constant. The short ranged structural results obtained with the modification are compared to those following from the original closure for three strongly polar diatomic models, with the result that only very small differences are found. These results demonstrate both that the short ranged results are only weakly coupled to the asymptotic amplitudes, and that the latter can potentially be corrected in a relatively straightforward manner.

Original language	English (US)
Pages (from-to)	1263-1271
Number of pages	9
Journal	Molecular Physics
Volume	50
Issue number	6
DOIs	https://doi.org/10.1080/00268978300103021
State	Published - 1983
Externally published	Yes

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "The coupling of long and short range correlations in ISM liquids",

abstract = "A simple modification of the HNC-like closure within the extended RISM equation formalism is considered which assures that the asymptotic form of the site-site direct correlation functions is consistent with the dielectric constant. The short ranged structural results obtained with the modification are compared to those following from the original closure for three strongly polar diatomic models, with the result that only very small differences are found. These results demonstrate both that the short ranged results are only weakly coupled to the asymptotic amplitudes, and that the latter can potentially be corrected in a relatively straightforward manner.",

author = "Rossky, {Peter J.} and Pettitt, {B. Montgomery} and George Stell",

note = "Funding Information: National Science Foundation to G.S. is gratefully acknowledged. P.J.R. and G.S. are also indebted to P. T. Cummings for stimulating discussions concerning this work. Funding Information: Partial support of this research by grants from the Robert A. Welch Foundation and the National Institutes of Health to P.J.R. and by a grant from the",

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T1 - The coupling of long and short range correlations in ISM liquids

AU - Rossky, Peter J.

AU - Pettitt, B. Montgomery

AU - Stell, George

N1 - Funding Information: National Science Foundation to G.S. is gratefully acknowledged. P.J.R. and G.S. are also indebted to P. T. Cummings for stimulating discussions concerning this work. Funding Information: Partial support of this research by grants from the Robert A. Welch Foundation and the National Institutes of Health to P.J.R. and by a grant from the

PY - 1983

Y1 - 1983

N2 - A simple modification of the HNC-like closure within the extended RISM equation formalism is considered which assures that the asymptotic form of the site-site direct correlation functions is consistent with the dielectric constant. The short ranged structural results obtained with the modification are compared to those following from the original closure for three strongly polar diatomic models, with the result that only very small differences are found. These results demonstrate both that the short ranged results are only weakly coupled to the asymptotic amplitudes, and that the latter can potentially be corrected in a relatively straightforward manner.

AB - A simple modification of the HNC-like closure within the extended RISM equation formalism is considered which assures that the asymptotic form of the site-site direct correlation functions is consistent with the dielectric constant. The short ranged structural results obtained with the modification are compared to those following from the original closure for three strongly polar diatomic models, with the result that only very small differences are found. These results demonstrate both that the short ranged results are only weakly coupled to the asymptotic amplitudes, and that the latter can potentially be corrected in a relatively straightforward manner.

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The coupling of long and short range correlations in ISM liquids

Abstract

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