He-HF(DF,TF)碰撞体系散射截面的理论计算

Theoretical calculation of the scattering cross section for He-HF(DF,TF) collision system

运用质心变换-拟合的方法,使用Murrell-Sorbie势能函数拟合在对称性匹配微扰理论下精确计算He-HF体系的相互作用能数据,得到了He原子与同位素分子HF(DF,TF)复合物的相互作用势的解析形式.在此基础上,完成了入射He原子能量分别为50 meV,59.5 meV,86 meV,100 meV和120 meV时,He-HF(DF,TF)碰撞体系散射截面的密耦计算,获得了弹性、非弹性和总积分截面等信息,并讨论了散射截面的变化趋势及特征.

For the first time,the interaction potentials of the He-HF（DF,TF） van der Waals complexes have been obtained by center of mass transformation and then employing Murrell-Sorbie potential function to fit the accurate interaction energy data,which have been computed at symmetry-adapted perturbation theory（SAPT） level.On the basis of the above results,the close coupling calculation of scattering cross sections for collision of He with HF（DF,TF） is performed by employing the fitted interaction potential.This calculation is performed at the incident energies of 50,59.5,86,100 and 120 meV,respectively.The information of the elastic,inelastic and total integral cross sections were obtained,and the change tendency and characteristics of scattering cross section are discussed for He-HF（DF,TF）collision system.