An accurate theory for the square-well potential: from long to short well width

Author: Tang, Yiping¹

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2431-2439(9)

Publisher: Taylor and Francis Ltd

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Abstract:

Density function theory (DFT) is combined with the first-order mean spherical approximation (FMSA) to study the radial distribution function (RDF) of the square-well (SW) potential. The combination (DFT + FMSA) is based on the direct correlation function (DCF) of the FMSA. Upon comparison with computer simulation data, DFT + FMSA is shown to give better performance than FMSA for mid- and long-range attractions. For short-range and very short-range attractions, the theory successfully corrects the deficiencies of the original FMSA. Comparisons include the evaluation of contact values, gap height at a discontinuity and profiles of the RDF. This work provides an accurate and consistent way to handle the SW potential.

Keywords: square-well potential; first-order mean spherical approximation (FMSA); density function theory (DFT); radial distribution function (RDF); well width

Document Type: Research article

DOI: 10.1080/00268970802508763

Affiliations: 1: Honeywell Process Solutions, London, Ontario N6A 6K2, Canada

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