| Ne原子与HF分子碰撞振转激发分波截面的研究 |
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| 引用本文： | 徐梅,王晓璐,令狐荣锋,杨向东.Ne原子与HF分子碰撞振转激发分波截面的研究[J].物理学报,2013,62(6):63102-063102. |
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| 作者姓名： | 徐梅 王晓璐 令狐荣锋 杨向东 |
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| 作者单位： | 1. 贵州师范大学物理与电子科学学院, 贵阳 550001;2. 贵州师范学院物理与电子科学学院, 贵阳 550018;3. 四川大学原子与分子物理研究所, 成都 610065 |
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| 基金项目： | 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)和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. |
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| 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.
关键词：
He-HF
碰撞
相互作用势
密耦近似
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| 关 键 词： | He-HF 碰撞 相互作用势 密耦近似 |
| 收稿时间： | 2012-03-18 |
Study on ro-vibrational excitation cross sections of Ne-HF |
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| Xu Mei,Wang Xiao-Lu,Linghu Rong-Feng,Yang Xiang-Dong.Study on ro-vibrational excitation cross sections of Ne-HF[J].Acta Physica Sinica,2013,62(6):63102-063102. |
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| Authors: | Xu Mei Wang Xiao-Lu Linghu Rong-Feng Yang Xiang-Dong |
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| Institution: | 1. School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;2. School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018, China;3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | 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. |
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| Keywords: | He-HF collision interactional potential close-coupling method |
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