V. Jirasek et al., An integral equation and Monte Carlo study of homo- and heteronuclear square-well diatomic fluids, MOLEC PHYS, 98(24), 2000, pp. 2033-2043
Square-well home-nuclear and hetero-nuclear diatomic fluids are studied usi
ng the Ornstein-Zernike equation and the recently proposed RHNC-VM closure.
Monte Carlo canonical simulations have been performed to complete recent l
iterature simulation data. The integral equation thermodynamic and structur
al results an compared with these and literature simulation data at three e
longations over a large range of densities and temperatures. The RHNC-VM th
eory agrees excellently with the simulation thermodynamic and structural re
sults. Its accuracy revealed slight errors in simulation data in work by Li
sal and Nezbeda [1999, Molec. Phys., 96, 335]. The data have been re-simula
ted.