Ar-HF碰撞体系各向异性势及微分散射截面的研究

Study of anisotropic potential and differential scattering cross section for Ar-HF collision system

运用量子化学从头计算方法,在CCSD(T)/6-311++G(3df,2p)水平下计算了Ar-HF相互作用的势能表面,拟合出Ar原子与HF分子相互作用的各向异性势函数,用密耦方法计算了Ar原子与HF分子碰撞的微分散射截面,计算结果与实验数据符合得较好。

The interaction potential surface of Ar-HF has been calculated by quantum chemistry ab initio with CCSD （T）/6 -311 ＋ ＋ G （3df, 2p） level. Anisotropic intermolecular potential of Ar-HF ineraction has been fitted. Then differential cross sections for Ar atom collision with HF molecule are calculated using the exact close-coupling approximation method. The results calculated are in good agreement with the data of the scattering experiment.