An integral equation and Monte Carlo study of homo- and heteronuclear square-well diatomic fluids

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.