An integral equation and Monte Carlo study of homo- and hetero nuclear squarewell diatomic fluids

Square-well homo-nuclear and hetero-nuclear diatomic fluids are studied using the OrnsteinZernike equation and the recently proposed RHNC-VM closure. Monte Carlo canonical simulations have been performed to complete recent literature simulation data. The integral equation thermodynamic and structural results are compared with these and literature simulation data at three elongations over a large range of densities and temperatures. The RHNC-VM theory agrees excellently with the simulation thermodynamic and structural results. Its accuracy revealed slight errors in simulation data in work by L´Lsal and Nezbeda [1999, Molec. Phys., 96, 335]. The data have been re-simulated.