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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.
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Keywords:
- He-HF /
- collision /
- interactional potential /
- close-coupling method
[1] Scole G 1988 Atomic and Molecular Beam Methds (Oxford: Oxford University)
[2] Yu C R, Zhang J, Jiang G S 2009 Acta Phys. Sin. 58 2376 (in Chinese) (in Chinese) [余春日, 张杰, 江贵生 2009 58 2376]
[3] Huang D H, Wang F H 2009 Acta Phys. Sin. 58 6091 (in Chinese) [黄多辉, 王藩侯 2009 58 6091]
[4] Linghu R F, Li J, L B, Xu M, Yang X D, 2009 Acta Phys. Sin. 58 185 (in Chinese) [令狐荣锋, 李劲, 吕兵, 徐梅, 杨向东 2009 58 185]
[5] Linghu R F, Xu M, L B, Wang X L, Yang X D 2009 Acta Phys. Sin. 58 2416 (in Chinese) [令狐荣锋, 徐梅, 吕兵, 王晓璐, 杨向东 2010 58 2416]
[6] Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[7] Wang R K, Shen G X, Song X S, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese) [汪荣凯, 沈光先, 宋晓书, 令狐荣锋, 杨向东 2008 57 4138]
[8] Wang X L, Linghu R F, Yang J H, L B, Gao T, Yang X D 2012 Acta Phys. Sin. 61 093101 (in Chinese) [王晓璐, 令狐荣锋, 杨建会, 吕兵, 高涛, 杨向东 2012 61 093101]
[9] Shen G X, Wang R K, Linghu R F, Yang X D 2011 Acta Phys. Sin. 60 013101 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东2011 60 013101]
[10] Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[11] Miller J 1987 AIP Con. Proc. 160 10
[12] Smith J H, Robinson D W 1981 J. Chem. Phys. 74 5111
[13] Taatjes C A, Leone S R 1988 J. Chem. Phys. 89 302
[14] Cuellar E, Parker J H, Primatel G C 1974 J. Chem. Phys. 61 422423
[15] Jiang G, Xie H P, Zhu Z H, Cheng H D, Yang W D, Liu D Y 1998 Chin. J. Lasers 25 817 (in Chinese) [蒋刚, 谢洪平, 朱正和, 陈涵德, 杨卫东, 刘冬燕 1998 中国激光 25 817821]
[16] Herzberg G (Translated by Wang D C) 1983 Molecular Spectrum and Molecular Structure (Beijing: Science Press) (in Chinese) [Herzberg G 著, 王鼎昌译 1983 分子光谱与分子结构 (北京: 科学出版社)]
[17] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[18] Huxley P, Murrell J N, Sorbie K S 1983 Chem. Soc. Faraday Trans. II 79 323
[19] Rydberg Z R 1931 Physica 73 376
[20] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社)]
[21] Boys S F, Bernadi F 1970 Mol. Phys. 19 533
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[1] Scole G 1988 Atomic and Molecular Beam Methds (Oxford: Oxford University)
[2] Yu C R, Zhang J, Jiang G S 2009 Acta Phys. Sin. 58 2376 (in Chinese) (in Chinese) [余春日, 张杰, 江贵生 2009 58 2376]
[3] Huang D H, Wang F H 2009 Acta Phys. Sin. 58 6091 (in Chinese) [黄多辉, 王藩侯 2009 58 6091]
[4] Linghu R F, Li J, L B, Xu M, Yang X D, 2009 Acta Phys. Sin. 58 185 (in Chinese) [令狐荣锋, 李劲, 吕兵, 徐梅, 杨向东 2009 58 185]
[5] Linghu R F, Xu M, L B, Wang X L, Yang X D 2009 Acta Phys. Sin. 58 2416 (in Chinese) [令狐荣锋, 徐梅, 吕兵, 王晓璐, 杨向东 2010 58 2416]
[6] Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[7] Wang R K, Shen G X, Song X S, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese) [汪荣凯, 沈光先, 宋晓书, 令狐荣锋, 杨向东 2008 57 4138]
[8] Wang X L, Linghu R F, Yang J H, L B, Gao T, Yang X D 2012 Acta Phys. Sin. 61 093101 (in Chinese) [王晓璐, 令狐荣锋, 杨建会, 吕兵, 高涛, 杨向东 2012 61 093101]
[9] Shen G X, Wang R K, Linghu R F, Yang X D 2011 Acta Phys. Sin. 60 013101 (in Chinese) [沈光先, 汪荣凯, 令狐荣锋, 杨向东2011 60 013101]
[10] Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352
[11] Miller J 1987 AIP Con. Proc. 160 10
[12] Smith J H, Robinson D W 1981 J. Chem. Phys. 74 5111
[13] Taatjes C A, Leone S R 1988 J. Chem. Phys. 89 302
[14] Cuellar E, Parker J H, Primatel G C 1974 J. Chem. Phys. 61 422423
[15] Jiang G, Xie H P, Zhu Z H, Cheng H D, Yang W D, Liu D Y 1998 Chin. J. Lasers 25 817 (in Chinese) [蒋刚, 谢洪平, 朱正和, 陈涵德, 杨卫东, 刘冬燕 1998 中国激光 25 817821]
[16] Herzberg G (Translated by Wang D C) 1983 Molecular Spectrum and Molecular Structure (Beijing: Science Press) (in Chinese) [Herzberg G 著, 王鼎昌译 1983 分子光谱与分子结构 (北京: 科学出版社)]
[17] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[18] Huxley P, Murrell J N, Sorbie K S 1983 Chem. Soc. Faraday Trans. II 79 323
[19] Rydberg Z R 1931 Physica 73 376
[20] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社)]
[21] Boys S F, Bernadi F 1970 Mol. Phys. 19 533
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