ATOM-ATOM STRUCTURE FACTORS OF HYDROGEN HALIDES - A MOLECULAR APPROACH REVISITED

The aim of this paper is to explore the possibilities of a novel molec ular integral equation approach to produce information on the atom-ato m microscopic structure of molecular fluids via multidimensional integ ration of the molecular pair distribution function. In particular, ato m-atom structure factors for hydrogen halides (HCl and HI) are compute d from the integral equation for heteronuclear fluids modeled by a two -center Lennard-Jones potential with and without multipole terms. Theo retical results are compared both with experimental partial structure factors and computer simulation results. Theory and simulation agree r emarkably well both for thermodynamics and microscopic structure. The comparison with experimental partial structure factors is satisfactory within the limitations due to the rough modeling used for describing the real fluid. (C) 1995 American Institute of physics.