The potential model dependence of the neutron radial and partial distribution functions for liquid CO2

Abstract

The neutron intermolecular radial distribution functions gm (r) of liquid CO2 (at T ⋍ 222 K, θ = 1·15 g cm-3) have been computed for four different potential models, namely a two-centre Lennard-Jones potential with and without point quadrupole, a three-centre Lennard-Jones with point quadrupole and the partially ‘ab initio’ potential recently proposed by Bohm and Ahlrichs. The features of the radial distribution functions gm (r) are discussed in terms of the partial site-site distribution functions g ij(r) and the important role of the electrostatic interactions is stressed. The two- and three-centre Lennard-Jones potentials with point quadrupole satisfactorily reproduce the main features of the experimental radial distribution function.