Condensed Matter Physics, 2007, vol. 10, No. 3(51), p. 331342, English
DOI:10.5488/CMP.10.3.331
Title:
An angle dependent siterenormalized theory for the conformations of nbutane in a simple fluid
Author(s):

K.Dyer
(Chemistry Depament, University of Houston, Houston, TX 772045003; Chemistry Depament, SUNYStony Brook, Stony Brook, NY 11794)
,


J.Perkyns
(Chemistry Depament, University of Houston, Houston, TX 772045003)
,


B.Pettitt
(Chemistry Depament, University of Houston, Houston, TX 772045003)
,


G.Stell
(Chemistry Depament, SUNYStony Brook, Stony Brook, NY 11794)
,

The angular dependent siterenormalized integral equation theory is developed to compute the dihedral conformation distribution and intermolecular pair distributions of nbutane at infinite dilution in a LennardJones solvent. The equations take advantage of the topological diagrammatic expansion of the full angular dependent molecular system by resumming the series in conjunction with the intramolecular degree of freedom. To first order in an angular basis set, the numerical results of these siterenormalized equations are a systematic quantitative improvement over previousmethods. In paicular, the thermodynamics and conformational distribution of the solute are essentially indistinguishable from simulation.
Key words:
liquid structure, integral equations, rotameric states
PACS:
05.20.y 05.70.a 61.20.Gy
