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Interactional potential of helium atom and hydrogen halide molecules

Wang Xiao-Lu Linghu Rong-Feng Song Xiao-Shu Lü Bing Yang Xiang-Dong

Interactional potential of helium atom and hydrogen halide molecules

Wang Xiao-Lu, Linghu Rong-Feng, Song Xiao-Shu, Lü Bing, Yang Xiang-Dong
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  • According to ab initio calculations, the differential scattering cross sections between He and HF, HCl, HBr are calculated and compared with experimental data. The results show that the calculation method can calculate comparatively accurate interactional potential. As halogen atom radius increases, at 0°, the minimum of interactional potential shallows, the position of potential well moves into the distance, and anisotropic property becomes prominent, while at 180°, the minimum of interactional potential depens, the position of potential well moves into the distance, and the isotropic property becomes obvious. The potential well depth under T structure is larger than that of linear structure. With the increases of halogen atoms radius, a more spherical symmetry is exhibited, and it can be seen obviously that contributions of radial coefficients V0, V1, V2, V3, ··· decrease gradually, which is important to understand the study of excited state dynamics.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11264008), the Science Technology Foundation of Guizhou Province, China (Grant Nos.[2012]2285, [2009]06, [2013]2242), and the Scientific Research Foundation for Doctors of Guizhou Normal University, China.
    [1]

    Meyer W J 1980 Chem. Phys. 73 1880

    [2]

    Lique F 2009 Chem. Phys. Lett. 54 471

    [3]

    Zolotoukhina T N, Kotake S 1993 J. Chem. Phys. 99 2855

    [4]

    Sun G H, Yang X D, Ma X W 2008 J. Atom. Molec. Phys. 25 489 (in Chinese) [孙桂华, 杨向东, 马新文 2008 原子与分子物理学报 25 489]

    [5]

    Linghu R F, Xu M, Wang X L, L B, Yang X D 2010 Acta Phys. Sin. 59 2416 (in Chinese) [令狐荣锋, 徐梅, 王晓璐, 吕兵, 杨向东2010 物理学报 59 2416]

    [6]

    Yu C R, Feng E Y 2006 J. Atom. Molec. Phys. 23 166 (in Chinese) [余春日, 凤尔银 2006 原子与分子物理学报 23 166]

    [7]

    Yu C R, Huang S Z, Wang R K, Yang X D 2007 J. Univ. Sci. Technol. China 37 255 (in Chinese) [余春日, 黄时中, 汪荣凯, 杨向东 2007中国科学技术大学学报 37 255]

    [8]

    Yu C R, Wang R K, Zhang J, Yang X D 2009 Acta Phys. Sin. 58 229 (in Chinese) [余春日, 汪荣凯, 张杰, 杨向东 2009 物理学报 58 229]

    [9]

    Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552

    [10]

    Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323

    [11]

    Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827

    [12]

    Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107

    [13]

    Moszynski R, Jeziorski B, van der Avoird A, Wormer P E S 1994 J. Chem. Phys. 101 2825

    [14]

    Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471

    [15]

    Zhang Y, Shi H Y 2002 J. Molec. Struct. (Theochem) 589-590 89

    [16]

    Wang X L, Linghu R F, Wang R K, Ruan F M, Yang X D 2011 J. Atom. Molec. Phys. 28 87 (in Chinese) [王晓璐, 令狐荣锋, 汪荣凯, 阮方明, 杨向东 2011 原子与分子物理学报 28 87]

    [17]

    Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260

    [18]

    Boys S F, Bernadi F 1970 Mol. Phys. 19 533

    [19]

    Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024

    [20]

    Ramilowski J A, Mikosz A A, Farrelly D, Fajín J L C, Fernández B 2007 J. Phys. Chem. A 111 12275

    [21]

    Zhang Y, Shi H Y, Wang W Z 2001 Chin. J Chem. Phys. 17 1013 (in Chinese) [张愚, 史鸿运, 王伟周 2001 物理化学学报 17 1013]

    [22]

    Moszynski R, Wormer P E S, Jeziorski B, van der Avoird A 1994 J. Chem. Phys. 101 2811

    [23]

    Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. II 79 323

    [24]

    Thuis H H W, Stolte S, Reuss J 1980 Chem. Phys. 52 211

    [25]

    Huxley P, Knowels P B, Murrell J N, Watts J D 1984 J. Chem. Soc. Faraday II 80 1349

    [26]

    Fajín J L C, Fernández B 2006 Chem. Phys. Lett. 419 55

    [27]

    Lovejoy C M, Nesbitt D J 1990 J. Chem. Phys. 93 5387

    [28]

    Zhang Y, Shi H Y, Wang W Z 2002 Acta Chim. Sin. 60 1011 (in Chinese) [张愚, 史鸿运, 王伟周 2002化学学报 60 1011]

  • [1]

    Meyer W J 1980 Chem. Phys. 73 1880

    [2]

    Lique F 2009 Chem. Phys. Lett. 54 471

    [3]

    Zolotoukhina T N, Kotake S 1993 J. Chem. Phys. 99 2855

    [4]

    Sun G H, Yang X D, Ma X W 2008 J. Atom. Molec. Phys. 25 489 (in Chinese) [孙桂华, 杨向东, 马新文 2008 原子与分子物理学报 25 489]

    [5]

    Linghu R F, Xu M, Wang X L, L B, Yang X D 2010 Acta Phys. Sin. 59 2416 (in Chinese) [令狐荣锋, 徐梅, 王晓璐, 吕兵, 杨向东2010 物理学报 59 2416]

    [6]

    Yu C R, Feng E Y 2006 J. Atom. Molec. Phys. 23 166 (in Chinese) [余春日, 凤尔银 2006 原子与分子物理学报 23 166]

    [7]

    Yu C R, Huang S Z, Wang R K, Yang X D 2007 J. Univ. Sci. Technol. China 37 255 (in Chinese) [余春日, 黄时中, 汪荣凯, 杨向东 2007中国科学技术大学学报 37 255]

    [8]

    Yu C R, Wang R K, Zhang J, Yang X D 2009 Acta Phys. Sin. 58 229 (in Chinese) [余春日, 汪荣凯, 张杰, 杨向东 2009 物理学报 58 229]

    [9]

    Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552

    [10]

    Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323

    [11]

    Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827

    [12]

    Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107

    [13]

    Moszynski R, Jeziorski B, van der Avoird A, Wormer P E S 1994 J. Chem. Phys. 101 2825

    [14]

    Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471

    [15]

    Zhang Y, Shi H Y 2002 J. Molec. Struct. (Theochem) 589-590 89

    [16]

    Wang X L, Linghu R F, Wang R K, Ruan F M, Yang X D 2011 J. Atom. Molec. Phys. 28 87 (in Chinese) [王晓璐, 令狐荣锋, 汪荣凯, 阮方明, 杨向东 2011 原子与分子物理学报 28 87]

    [17]

    Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260

    [18]

    Boys S F, Bernadi F 1970 Mol. Phys. 19 533

    [19]

    Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024

    [20]

    Ramilowski J A, Mikosz A A, Farrelly D, Fajín J L C, Fernández B 2007 J. Phys. Chem. A 111 12275

    [21]

    Zhang Y, Shi H Y, Wang W Z 2001 Chin. J Chem. Phys. 17 1013 (in Chinese) [张愚, 史鸿运, 王伟周 2001 物理化学学报 17 1013]

    [22]

    Moszynski R, Wormer P E S, Jeziorski B, van der Avoird A 1994 J. Chem. Phys. 101 2811

    [23]

    Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. II 79 323

    [24]

    Thuis H H W, Stolte S, Reuss J 1980 Chem. Phys. 52 211

    [25]

    Huxley P, Knowels P B, Murrell J N, Watts J D 1984 J. Chem. Soc. Faraday II 80 1349

    [26]

    Fajín J L C, Fernández B 2006 Chem. Phys. Lett. 419 55

    [27]

    Lovejoy C M, Nesbitt D J 1990 J. Chem. Phys. 93 5387

    [28]

    Zhang Y, Shi H Y, Wang W Z 2002 Acta Chim. Sin. 60 1011 (in Chinese) [张愚, 史鸿运, 王伟周 2002化学学报 60 1011]

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  • Received Date:  15 April 2013
  • Accepted Date:  15 May 2013
  • Published Online:  05 August 2013

Interactional potential of helium atom and hydrogen halide molecules

  • 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
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11264008), the Science Technology Foundation of Guizhou Province, China (Grant Nos.[2012]2285, [2009]06, [2013]2242), and the Scientific Research Foundation for Doctors of Guizhou Normal University, China.

Abstract: According to ab initio calculations, the differential scattering cross sections between He and HF, HCl, HBr are calculated and compared with experimental data. The results show that the calculation method can calculate comparatively accurate interactional potential. As halogen atom radius increases, at 0°, the minimum of interactional potential shallows, the position of potential well moves into the distance, and anisotropic property becomes prominent, while at 180°, the minimum of interactional potential depens, the position of potential well moves into the distance, and the isotropic property becomes obvious. The potential well depth under T structure is larger than that of linear structure. With the increases of halogen atoms radius, a more spherical symmetry is exhibited, and it can be seen obviously that contributions of radial coefficients V0, V1, V2, V3, ··· decrease gradually, which is important to understand the study of excited state dynamics.

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