Ar与HF的相互作用势及分波截面的研究

Study on the interactional potential and the partial cross sections for Ar-HF system

通过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,采用aug-cc-pVTZ基组完成对Ar-HF分子间相互作用势进行全空间扫描,使用Boys和Bernardi提出的counterpoise method,在计算的基础上消除基组重叠误差,得到更为准确的碰撞系统势能面情况.采用Huxley势函数拟合得到Ar-HF较为可靠的相互作用势,进而对Ar与HF的相互作用势进行探讨.使用精确度较高的密耦近似方法计算了入射能量为50meV和100meV时,Ar与HF的分波截面,弹性分波截面00-00,以及非弹性碰撞激发分波截面00-01,00-02,00-03等,得到Ar-HF碰撞系统分波截面随量子数和入射能量变化的规律.

In this paper, quadratic configuration interaction with singles, doubles, and noniterative tri-ples （QCISD（T））, and aug-cc-pVTZ level are used to calculate the interactional potential of Ar-HF, and the counterpoise method of Boys and Bernardi is used to eliminate the basis set superposition error. More accurate data of potential energy surface can be gained and the eleven radial coefficients are derived by using Huxley function fitting. So the interactional potential of Ar-HF can be discussed. The accurate close-coupling method is applied to calculate the partial cross sections, elastic partial cross sections 00-00 and inelastic partial cross sections 00-01,00-02,00-03 etc. , when the incident energies are 50 meV and 100 meV. By analyzing the partial cross sections, the changing tendencies of the partial cross sections with the quantum number and different incident energies are obtained.