The use of distributed partial wave basis for accurate atom–molecule statistical distributions

Abstract

We apply the distributed partial wave formulation to the calculation of atom–molecule statistical distributions. Site radial correlation functions are computed accurately by coupling multicenter contributions using the spherical harmonics expansion of three-dimensional intramolecular correlation functions. The results are systematically improved as the order of expansions increases. It is shown that the technique using spherical Bessel transforms with logarithmic grids, is particularly cost effective for accurate statistical distribution functions. We compared some numerical results with exact functions obtained by numerical integrations.