Cluster integrals of convex molecule systems

Citation
M. Sindelka et T. Boublik, Cluster integrals of convex molecule systems, MOLEC PHYS, 97(9), 1999, pp. 1035-1051
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
97
Issue
9
Year of publication
1999
Pages
1035 - 1051
Database
ISI
SICI code
0026-8976(19991110)97:9<1035:CIOCMS>2.0.ZU;2-0
Abstract
Cluster integrals assigned to particles interacting via the Kihara non-sphe rical potential are studied theoretically. An exact formula is derived whic h allows one to consider the effect of molecular shape separately from the effect of soft interactions. Employing the proposed formalism, the cluster integrals are analysed. The approach is applied to determine the third viri al coefficient and an efficient computational method is developed. The thir d virial coefficient was calculated for a combination of molecules with har d cores of prolate spherocylindrical- and spherical shapes interacting via the square-well, triangle-well and 12-6 pair potentials. Comparison with nu merical results obtained by Monte Carlo integration is made and fair agreem ent is found.