Ne-HCl相互作用势及微分散射截面的研究

使用Huxley解析势能函数拟合在CCSD(T)/aug-cc-pV5Z-33211理论水平下精确计算的相互作用能数据,得到了Ne-HCl复合物的相互作用势.在此基础上,我们首次完成了入射能量分别为40,60,75和100 meV时,Ne-HCl碰撞微分散射截面的密耦计算,并获得了总微分截面、弹性微分截面和转动激发微分截面随散射角变化的趋势.我们希望计算结果能对Ne-HCl散射的实验和理论研究提供参考信息.

The interaction potential and differential cross sections for scattering of HCl with Ne

An interaction potential of the Ne-HCl van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data,which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2d1f1g mid-bond functions CCSD(T)/aug-cc-pV5Z-33211].The close coupling calculation of differential scattering cross sections for collision of Ne with HCl is first performed by employing the fitted interacting potential.The calculation is performed separately at the incident energies:40,60,75 and 100 meV.The tendency of the total,elastic and rotational excitation differential cross sections varying with scattering angle θ is obtained.We hope that the computed results can provide reference information for the scattering experiments and theoretical study of Ne with HCl.