The interaction potential of Ne-HF system and close coupling calculations of the scattering cross sections

Abstract

An analytic expression of the intermolecular interaction potential of the ground state of the Ne-HF system is obtained by nonlinear least square method to fit the intermolecular interaction energies，which have been calculated for the coupled cluster singles and doubles including connected triple excitations level andwith the augmented correlation consistent polarized quadruple zeta basis set CCSD (T)/aug-cc-pVQZ. Differential and partial cross sections for the Ne-HF scattering are obtained by means of converging close coupling calculations from the fitted ab initio CCSD (T) potential. The calculation is performed separately at the incident energies 60，75，100 and 150meV. The tendency of the scattering cross sections varying with incident energy and the influence of the state-to-state excitation cross sections on the total inelastic scattering cross section are discussed in detail.