Ne-HF体系的相互作用势及散射截面的密耦计算

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

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HF体系相互作用势的解析表达式.基于拟合的CCSD(T)势,通过密耦计算得到了入射能量分别为60,75,100和150meV时,Ne-HF散射的微分截面和分波截面,详细讨论了散射截面随能量的变化趋势以及态-态激发截面对总非弹性散射截面的影响.

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 and with 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.