摘要
采用单双取代并加入三重激发项校正的二次组态相互作用QCISD(T)方法,以及aug-cc-pVTZ基组对Ne-HF分子间相互作用势进行了计算,并考虑了Boys和Bernardi提出的均衡法,在计算的基础上消除基组重叠误差.计算得到了11个方向的Ne-HF碰撞系统的相互作用势能点数据,使用Huxley势函数对数据点进行非线性最小二乘法拟合,计算了各向异性势的径向系数V0,V1,V2,V3等,其函数形式能够很好地描述Ne原子与HF分子碰撞系统的势能面;采用密耦近似计算得到了Ne原子与HF分子碰撞系统不同能量下的总截面、弹性分波截面和非弹性分波截面.
In this paper, the QCISD（T） method and aug-cc-pVTZ basic set are used to calculate the interactional potential of Ne atom and halogen hydride molecule HF, in which Boys and Bernardi＇s full counterpoise method is employed to eliminate the basis set superposition error. After obtaining the interactional potential energy data in eleven directions for He-HF, the symmetric potential V0 and the anisotropic potentials V1, V2, V3, etc. of the system are derived, by using Huxley function fitting, so as to describe well the He-HF potential energy surface. Finally, the close-coupling method is used to calculate the total collision excitation cross section, elastic partial wave cross section and inelastic elastic partial wave cross section.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第6期109-114,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10964002)
贵州省科学技术基金(批准号:黔科合J字[2009]2066号和黔科合J字LKS[2009]07)
贵州省高层次人才科研条件特助项目(批准号:TZJF-2008年-42号)资助的课题~~
关键词
He—HF
碰撞
相互作用势
密耦近似
He-HF collision interactional potential close-coupling method
