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He与HF的相互作用势及碰撞截面的理论计算

, PP. 735-740

Keywords: 各向异性势,密耦近似,截面

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Abstract:

采用Huxley势函数拟合QCISD(T)/aug-cc-pVTZ计算的891个势能点数据,得到可以很好地描述He-HF碰撞系统势能面的函数形式,通过精确度较高的密耦近似方法计算了入射能量为87.9meV时,He原子与HF分子碰撞系统的总微分散射截面和总分波截面,探讨了He-HF的相互作用势及碰撞激发截面的变化规律.结果表明,微分截面的角分布在0°时最大,出现衍射振荡现象,同时迅速减小.角度继续增大的情况下,振幅衰减,逐渐消失.拟合势很好地反映了He原子与HF分子碰撞的相互作用特征,计算的He-HF碰撞

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