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Structure and potential energy functionof XF2(X=B,N) molecular ground state

Xiao Xia-Jie Han Xiao-Qin Liu Yu-Fang

Structure and potential energy functionof XF2(X=B,N) molecular ground state

Xiao Xia-Jie, Han Xiao-Qin, Liu Yu-Fang
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  • Based on the Gaussian03 calculation software, QCISD method is used to optimize the possible ground-state structures of XF2(X=B,N) molecules with the different basis sets. On this basis, the resonant frequencies and force constants are calculated with the D95(df, pd) and D95+(df, pd) basis sets respectively. The potential energy functions of XF2(X=B,N) are derived from the many-body expansion theory. At the same time, according to the potential energy functions, three equivalent potential energy diagrams for the XF2(X=B,N) ground states are drawn. The potential energy surface is verified to be consistent with the three atomic molecular geometry. The structures and the features of XF2(X=B,N) can correctly reappear on the potential surface.
    • Funds:
    [1]

    Yu H T, Huang X R, Chi Y J 2001 Acta Chim. Sin. 59 1055 (in Chinese) [于海涛、 黄旭日、 池玉娟 2001 化学学报 59 1055]

    [2]

    Xie A D, Zhu Z H 2005 Acta Chim. Sin. 63 2126 (in Chinese) [谢安东、 朱正和 2005 化学学报 63 2126]

    [3]

    Charles W, Bauschlicher Jr, Alessandra Ricca 1999 J . Phys. Chem. A 103 313

    [4]

    Peng L P, Wang S B 2007 Chem. Ind. Engng. 24 86 (in Chinese))[彭立培、 王少波 2007 化学工业与工程 24 86]

    [5]

    Zhang H B, Wei G H, Zhou S R 2001 J. Chin. Mass Sp. Soc. 22 51 (in Chinese) [张洪彬、 韦桂欢、 周升如 2001 质谱学报 22 51]

    [6]

    Du W H 2009 Low Temp. Spec. Gas. 27 14 (in Chinese) [杜伟华 2009 低温与特气 27 14]

    [7]

    Colin T, Douglas A B 1972 Chem. Phys. Lett. 16 573

    [8]

    Kurtz H A, Jordan K D 1981 Chem. Phys. Lett. 81 104

    [9]

    Papakondylis A, Mavridis A 1993 Chem. Phys. Lett. 216 167

    [10]

    Peng Q, Zhai G H, Wang Y B 2003 Acta Chim. Sin. 61 1375 (in Chinese) [彭 谦、 翟高红、 王育彬 2003 化学学报 61 1375]

    [11]

    Jiri Czernek, Oldrich Zivny 2008 Chem. Phys. Lett. 457 54

    [12]

    Moeller M B, Stuart J 1973 Chem. Phys. Lett. 19 78

    [13]

    Zhu Z H, Yu H G 1997 Molecular Structuer and Potential Energy Function (Bering: Science Press) p102 (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)第102页]

    [14]

    Huber, K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (Vol.4) (New York: van Nostrand Reinhold Company) 250

    [15]

    Yu H T, Huang X R, Chi Y J 2002 Chim J Chin. Univ. 23 888 (in Chinese) [于海涛、 黄旭日、 池玉娟 2002 高等化学学报 23 888 ]

    [16]

    Muller H S P, Loblein K 2008 J. Mol. Spectrosc. 251 185

    [17]

    Karthikeyan B, Bagare S P, Rajamanickam N, Raja V 2009 Astropart. Phys. 31 6

    [18]

    Rode M F, Sadlej J 2002 Chem. Phys. Lett. 358 237

    [19]

    Brown R D, Burden F R, Godfrey P D 1974 J. Mol. Spectrosc. 52 301

    [20]

    Liu Y C, Jiang G, Zhu Z H 2003 Acta Phys. Chim. Sin. 19 858 (in Chinese) [刘幼成、 蒋 刚、 朱正和 2003 物理化学学报 19 858]

    [21]

    Yoshimine M, McLean A D M 1967 Int. J. Quantum Chem. 1 313

    [22]

    Jiang L J, Liu Y F, Liu Z Z, Hang X Q 2009 Acta Phys. Sin. 58 201 (in Chinese) [蒋丽娟、 刘玉芳、 刘振中、 韩晓琴 2009 物理学报 58 201]

    [23]

    Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 5329 (in Chinese) [施德恒、 张金平、 孙金峰、 刘玉芳、 朱遵略 2009 物理学报 58 5329]

    [24]

    Zhang J P, Shi D H, Sun J F 2008 J. Atom. Mol. Phys. 25 1404 (in Chinese) [张金平、 施德恒、 孙金峰 2008 原子与分子物理学报 25 1404]

    [25]

    Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 1000 (in Chinese) [韩晓琴、 蒋丽娟、 刘玉芳 2010 物理学报 59 1000]

  • [1]

    Yu H T, Huang X R, Chi Y J 2001 Acta Chim. Sin. 59 1055 (in Chinese) [于海涛、 黄旭日、 池玉娟 2001 化学学报 59 1055]

    [2]

    Xie A D, Zhu Z H 2005 Acta Chim. Sin. 63 2126 (in Chinese) [谢安东、 朱正和 2005 化学学报 63 2126]

    [3]

    Charles W, Bauschlicher Jr, Alessandra Ricca 1999 J . Phys. Chem. A 103 313

    [4]

    Peng L P, Wang S B 2007 Chem. Ind. Engng. 24 86 (in Chinese))[彭立培、 王少波 2007 化学工业与工程 24 86]

    [5]

    Zhang H B, Wei G H, Zhou S R 2001 J. Chin. Mass Sp. Soc. 22 51 (in Chinese) [张洪彬、 韦桂欢、 周升如 2001 质谱学报 22 51]

    [6]

    Du W H 2009 Low Temp. Spec. Gas. 27 14 (in Chinese) [杜伟华 2009 低温与特气 27 14]

    [7]

    Colin T, Douglas A B 1972 Chem. Phys. Lett. 16 573

    [8]

    Kurtz H A, Jordan K D 1981 Chem. Phys. Lett. 81 104

    [9]

    Papakondylis A, Mavridis A 1993 Chem. Phys. Lett. 216 167

    [10]

    Peng Q, Zhai G H, Wang Y B 2003 Acta Chim. Sin. 61 1375 (in Chinese) [彭 谦、 翟高红、 王育彬 2003 化学学报 61 1375]

    [11]

    Jiri Czernek, Oldrich Zivny 2008 Chem. Phys. Lett. 457 54

    [12]

    Moeller M B, Stuart J 1973 Chem. Phys. Lett. 19 78

    [13]

    Zhu Z H, Yu H G 1997 Molecular Structuer and Potential Energy Function (Bering: Science Press) p102 (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)第102页]

    [14]

    Huber, K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (Vol.4) (New York: van Nostrand Reinhold Company) 250

    [15]

    Yu H T, Huang X R, Chi Y J 2002 Chim J Chin. Univ. 23 888 (in Chinese) [于海涛、 黄旭日、 池玉娟 2002 高等化学学报 23 888 ]

    [16]

    Muller H S P, Loblein K 2008 J. Mol. Spectrosc. 251 185

    [17]

    Karthikeyan B, Bagare S P, Rajamanickam N, Raja V 2009 Astropart. Phys. 31 6

    [18]

    Rode M F, Sadlej J 2002 Chem. Phys. Lett. 358 237

    [19]

    Brown R D, Burden F R, Godfrey P D 1974 J. Mol. Spectrosc. 52 301

    [20]

    Liu Y C, Jiang G, Zhu Z H 2003 Acta Phys. Chim. Sin. 19 858 (in Chinese) [刘幼成、 蒋 刚、 朱正和 2003 物理化学学报 19 858]

    [21]

    Yoshimine M, McLean A D M 1967 Int. J. Quantum Chem. 1 313

    [22]

    Jiang L J, Liu Y F, Liu Z Z, Hang X Q 2009 Acta Phys. Sin. 58 201 (in Chinese) [蒋丽娟、 刘玉芳、 刘振中、 韩晓琴 2009 物理学报 58 201]

    [23]

    Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 5329 (in Chinese) [施德恒、 张金平、 孙金峰、 刘玉芳、 朱遵略 2009 物理学报 58 5329]

    [24]

    Zhang J P, Shi D H, Sun J F 2008 J. Atom. Mol. Phys. 25 1404 (in Chinese) [张金平、 施德恒、 孙金峰 2008 原子与分子物理学报 25 1404]

    [25]

    Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 1000 (in Chinese) [韩晓琴、 蒋丽娟、 刘玉芳 2010 物理学报 59 1000]

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  • Received Date:  09 August 2010
  • Accepted Date:  10 September 2010
  • Published Online:  05 March 2011

Structure and potential energy functionof XF2(X=B,N) molecular ground state

  • 1. (1)Collegel of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 China; (2)Collegel of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 China; Henan Quality Polytechnics, Pingdingshan 467000 China; (3)Department of Physics and Information Engineering, Shangqiu Normal College, Shangqiu 476000 China

Abstract: Based on the Gaussian03 calculation software, QCISD method is used to optimize the possible ground-state structures of XF2(X=B,N) molecules with the different basis sets. On this basis, the resonant frequencies and force constants are calculated with the D95(df, pd) and D95+(df, pd) basis sets respectively. The potential energy functions of XF2(X=B,N) are derived from the many-body expansion theory. At the same time, according to the potential energy functions, three equivalent potential energy diagrams for the XF2(X=B,N) ground states are drawn. The potential energy surface is verified to be consistent with the three atomic molecular geometry. The structures and the features of XF2(X=B,N) can correctly reappear on the potential surface.

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