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Ring and other contributions to the higher virial coefficients

✍ Scribed by Ajit J. Thakkar; Vedene H. Smith Jr.

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
480 KB
Volume
10
Category
Article
ISSN
0010-4655

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✦ Synopsis

Ring contributions to the third, fourth, fifth, and sixth virial coefficients of the Lennard-Jones (12,6) potential are calculated from the formulation of Montroll and Mayer using the method of Thakkar and Smith for the evaluation of Fourier transforms. An independent check on the calculations is made by calculating C~,D and D from a different formulation by a combination of Filippi and gaussian quadratures. The two calculations, which agree to six significant figures, resolve the discrepancy between two recent calculations of D and D and suggest that the use of multidimensional non-product integration formulae can be hazardous if careful error estimates are not made.

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