Inelastic partial cross sections for scattering of HF by neon

An analytic expression of the potential energy surface(PES) of the ground state of the Ne-HF complex is obtained by utilizing nonlinear least square method to fit the intermolecular interaction energies [Zhang Y. Guizhou Science,2003,21(3):9-13(in Chinese)],which have been computed using the augmented correlation-consistent polarized quadruple zeta basis set aug-cc-pVQZ at the theoretical level of CCSD(T). On the basis of the PES,the partial cross sections(PCSs) at the incident energies of 60,75,100 and 150 meV for collisions between Ne atoms and HF molecules are calculated using the quantum close coupling approach. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic PCSs are discussed in detail. The results show:(1) The long-range attractive well of the EPS makes the significant contribution to the lower excitation PCSs,especially the tail maximum for j = 0→j′ = 1 transitions,whereas no contribution is to the j′≥3 inelastic transitions.(2) The short-range(the repulsive and attractive) interaction makes the significant contri-bution to the lower excitation PCSs,especially the main peak for j = 0→j′ = 1,2. As for the transitions of j′≥3,the short-range interaction plays a key role in the inelastic excitation.(3) Although the positions of the maximums and minimums of the inelastic PCSs are different at the collision energies,they correspond to almost the same impact parameter.