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Theoretical calculation of the vib-rotational interaction potential and the partial wave cross sections for He-H2(D2, T2) system

Yang Xiang-Dong Wang Rong-Kai Shen Guang-Xian Linghu Rong-Feng

Theoretical calculation of the vib-rotational interaction potential and the partial wave cross sections for He-H2(D2, T2) system

Yang Xiang-Dong, Wang Rong-Kai, Shen Guang-Xian, Linghu Rong-Feng
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  • The interaction potential surfaces of He-H2(D2, T2)have been calculated by employing supermolecule method and the single and double excitation coupled-cluster with a noniterative perturbation treatment of triple excitation CCSD(T) approach using a large basis set containing the atomic centre Gaussian function and the 3s3p2d1f key function when the key-lengths of H2 was different. The vib-rotational interaction potentials of He-H2(D2, T2)system were fitted using the Tang-Toennies potential function and nonlinear least square method in a center of mass coordinate system. The partial wave cross sections at the energies of 60,90 and 120 meV have been calculated by using the quantum close-coupling method. On the basis of the above results, the change rules of the partial wave cross sections with change of quantum number have been obtained. Furthermore, corresponding connection and scattering characteristics of partial wave cross sections and scattering parameter were discussed in combination with classical collision theory.
    • Funds:
    [1]

    Yang X D 1990 Science in China(Series A) 8 833 (in Chinese)[杨向东 1990 中国科学(A辑) 8 833]

    [2]

    Yang X D, Zhang J Y, Jing F Q 1998 Chinese Phys. Lett.1 14

    [3]

    Yang C L, Zhu Z H 1999 Acta Phys. Sin. 48 1852 (in Chinese)[杨传路、朱正和 1999物理学报 48 1852]

    [4]

    Jiang G, Xie H P, Tan M L, Zhu Z H 2000 Acta Phys. Sin. 49 665 (in Chinese)[蒋 刚、谢洪平、谭明亮、朱正和 2000物理学报 49 665]

    [5]

    Yu C R, Huang S Z, Feng E Y, Wang R K, Cheng X L, Yang X D 2006 Acta Phys. Sin. 55 2215 (in Chinese) [余春日、黄时中、凤尔银、汪荣凯、程新路、杨向东 2006 物理学报 55 2215]

    [6]

    Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148

    [7]

    Yang X D,Zhou X L,Zhang J Y,Sun G H,Zhu J 2002 Chin. Phys.11 1013

    [8]

    Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352

    [9]

    Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 物理学报 57 155]

    [10]

    Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 3452 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 物理学报 57 3452]

    [11]

    Shen G X, Wang R K, Linghu R F, Yang X D 2009 Acta Phys. Sin. 58 3827 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2009 物理学报 58 3827]

    [12]

    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 物理学报 57 4138]

    [13]

    Wang R K, Shen G X, Yu C R, Yang X D 2008 Acta Phys. Sin. 57 6932 (in Chinese)[汪荣凯、沈光先、余春日、杨向东 2008 物理学报 57 6932]

    [14]

    Yang X D 1992 A Theoretical calculation and program of Collisions between atom and molecule (Publishing Company of electron science and technology university) (in Chinese) [杨向东 1992 原子与分子碰撞理论计算及程序(电子科技大学出版社)]

    [15]

    Tang K T,Toennies J P 1978 J. Chem. Phys. 68 5501

    [16]

    Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148

    [17]

    Dunker A M,Gordon R G 1978 J. Chem. Phys. 68 700

    [18]

    Shafter R,Gorden R G 1973 J. Chem. Phys. 58 5422

    [19]

    Raich J C,Gillis N S 1978 J.Chem. Phys. 66 846229

    [20]

    Foster K R,Rugheimer J H 1972 J.Chem. Phys. 56 2632

    [21]

    Bransden B H 1983 Atomic Collisions Theory (Benjamin:Cummings Publishing Company)

  • [1]

    Yang X D 1990 Science in China(Series A) 8 833 (in Chinese)[杨向东 1990 中国科学(A辑) 8 833]

    [2]

    Yang X D, Zhang J Y, Jing F Q 1998 Chinese Phys. Lett.1 14

    [3]

    Yang C L, Zhu Z H 1999 Acta Phys. Sin. 48 1852 (in Chinese)[杨传路、朱正和 1999物理学报 48 1852]

    [4]

    Jiang G, Xie H P, Tan M L, Zhu Z H 2000 Acta Phys. Sin. 49 665 (in Chinese)[蒋 刚、谢洪平、谭明亮、朱正和 2000物理学报 49 665]

    [5]

    Yu C R, Huang S Z, Feng E Y, Wang R K, Cheng X L, Yang X D 2006 Acta Phys. Sin. 55 2215 (in Chinese) [余春日、黄时中、凤尔银、汪荣凯、程新路、杨向东 2006 物理学报 55 2215]

    [6]

    Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148

    [7]

    Yang X D,Zhou X L,Zhang J Y,Sun G H,Zhu J 2002 Chin. Phys.11 1013

    [8]

    Shen G X, Linghu R F, Wang R K, Yang X D 2007 Chin. Phys. 16 3352

    [9]

    Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 物理学报 57 155]

    [10]

    Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 3452 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2008 物理学报 57 3452]

    [11]

    Shen G X, Wang R K, Linghu R F, Yang X D 2009 Acta Phys. Sin. 58 3827 (in Chinese)[沈光先、汪荣凯、令狐荣锋、杨向东 2009 物理学报 58 3827]

    [12]

    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 物理学报 57 4138]

    [13]

    Wang R K, Shen G X, Yu C R, Yang X D 2008 Acta Phys. Sin. 57 6932 (in Chinese)[汪荣凯、沈光先、余春日、杨向东 2008 物理学报 57 6932]

    [14]

    Yang X D 1992 A Theoretical calculation and program of Collisions between atom and molecule (Publishing Company of electron science and technology university) (in Chinese) [杨向东 1992 原子与分子碰撞理论计算及程序(电子科技大学出版社)]

    [15]

    Tang K T,Toennies J P 1978 J. Chem. Phys. 68 5501

    [16]

    Tang K T,Toennies J P 1981 J. Chem. Phys. 74 1148

    [17]

    Dunker A M,Gordon R G 1978 J. Chem. Phys. 68 700

    [18]

    Shafter R,Gorden R G 1973 J. Chem. Phys. 58 5422

    [19]

    Raich J C,Gillis N S 1978 J.Chem. Phys. 66 846229

    [20]

    Foster K R,Rugheimer J H 1972 J.Chem. Phys. 56 2632

    [21]

    Bransden B H 1983 Atomic Collisions Theory (Benjamin:Cummings Publishing Company)

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  • Received Date:  16 January 2010
  • Accepted Date:  22 March 2010
  • Published Online:  15 January 2011

Theoretical calculation of the vib-rotational interaction potential and the partial wave cross sections for He-H2(D2, T2) system

  • 1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)School of Chemistry and Material Science, Guizhou Normal University, Guiyang 550001, China; (3)School of Physics and Electronic Sciences, Guizhou Normal University, Guiyang 550001, China; (4)School of Physics and Electronic Sciences, Guizhou Normal University, Guiyang 550001, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Abstract: The interaction potential surfaces of He-H2(D2, T2)have been calculated by employing supermolecule method and the single and double excitation coupled-cluster with a noniterative perturbation treatment of triple excitation CCSD(T) approach using a large basis set containing the atomic centre Gaussian function and the 3s3p2d1f key function when the key-lengths of H2 was different. The vib-rotational interaction potentials of He-H2(D2, T2)system were fitted using the Tang-Toennies potential function and nonlinear least square method in a center of mass coordinate system. The partial wave cross sections at the energies of 60,90 and 120 meV have been calculated by using the quantum close-coupling method. On the basis of the above results, the change rules of the partial wave cross sections with change of quantum number have been obtained. Furthermore, corresponding connection and scattering characteristics of partial wave cross sections and scattering parameter were discussed in combination with classical collision theory.

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