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Structures and potential energy functions of the ground states of YH,YD,YT molecules

Xu Yong-Qiang Peng Wei-Cheng Wu Hua

Structures and potential energy functions of the ground states of YH,YD,YT molecules

Xu Yong-Qiang, Peng Wei-Cheng, Wu Hua
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  • Using the density functional theory(B3LYP) method, the 6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ basis sets for H and effective core potentials for Y, the energies, equilibrium structure and harmonic frequency of the ground states of YH(D,T) molecules are calculated. Based on the theory of atomic and molecular reaction statics, the reasonable dissociation limits of the ground states of YH(D,T) molecules are derived. By comparing the calculation results with the existing experimental and theoretical values, we find that the mixed basis sets LANL2TZ/AUG-cc-PVQZ are most suited for the calculation of the molecules. Consequently, the potential energy surfaces of the ground states of YH(D,T) molecules are scanned at the B3LYP/LANL2TZ/AUG-cc-PVQZ level of theory. The potential energy curves of the ground states of YH(D,T) molecules are obtained by the least square fitting to the Murrell-Sorbie potential energy function. The spectroscopic constants (Be, e, e, ee, De) and force constants ((f2, f3, f4)are calculated and compared with experimental results, indicating that the calculation results are in good agreement with the experimental data.
    • Funds: Projected supported by the Science and Technology Program of the Education Bureau of Jiangxi Province, China (Grant No.GJJ10240).
    [1]

    Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groat D G, Koeman N J 1996 Nature 380 231

    [2]

    Bernard A, Bacis R 1976 Comptes Rendus B 283 339

    [3]

    Bernard A, Bacis R 1977 Can. J. Phys. 55 1322

    [4]

    Ram R S, Bernath P F 1994 J. Chem. Phys. 101 9283

    [5]

    Ram R S, Bernath P F 1995 J. Mol. Spectrosc. 171 169

    [6]

    Jakubek Z J, Nakhate S G, Simard B, Balfour W J 2002 J. Mol. Spectrosc 211 135

    [7]

    Jakubek Z J, Simard B, Balfour W J 2002 Chem. Phys. Lett. 351 365

    [8]

    Wang X, Chertihin G V, Andrews L 2002 J. Phys. Chem. A 106 9213

    [9]

    Pyykko P 1979 Phys. Scr. 20 647

    [10]

    Langhoff S R, Pettersson L G M, Bauschlicher C W, Partridge H J 1987 Chem. Phys. 86 268

    [11]

    Balasubramanian K, Wang J Z 1989 J. Mol. Spectrosc. 133 82

    [12]

    Balasubramanian K 1990 J. Chem. Phys. 93 8061

    [13]

    Jiang G, Yu G F, Ni Y,Wang H Y, Zhu Z H 2004 J. At. Mol. Phys. 21 642 (in Chinese) [蒋刚, 于桂凤, 倪羽, 王和义, 朱正和 2004 原子与分子物理学报 93 8061]

    [14]

    Ni Y, Jiang G, Zhu Z H, Sun Y, Gao T,Wang H Y 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese) [倪羽, 蒋刚, 朱正和, 孙颖, 高涛, 王红艳 2004 物理化学学报 20 1380]

    [15]

    Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542(in Chinese) [韩晓琴, 蒋利娟, 刘玉芳 2010 物理学报 59 4542]

    [16]

    Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]

    [17]

    Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2009 Acta Phys. Sin. 58 5266 (in Chinese) [刘慧, 刑伟, 施德恒, 朱遵略, 孙金锋 2009 物理学报 58 5266]

    [18]

    Zhu Z H 1996 Atomic and Molecular Reaction statics (Beijing: Science Press)(in Chinese) [朱正和 1996 原子分子反应静力学(北京: 科学出版社)]

    [19]

    Zhu Z H 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press)(in Chinese) [朱正和 1997 分子结构和分子势能函数 (北京: 科学出版社)]

    [20]

    Couty M, Hall M B 1996 J .Compu. Chem. 17 1359

    [21]

    Xu Y Q, Gao X M, Zhang W J 2007 Acta Phys. Chim. Sin. 23 1075 (in Chinese) [许永强, 高晓明, 张为俊 2007 物理化学学报 23 1075]

  • [1]

    Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groat D G, Koeman N J 1996 Nature 380 231

    [2]

    Bernard A, Bacis R 1976 Comptes Rendus B 283 339

    [3]

    Bernard A, Bacis R 1977 Can. J. Phys. 55 1322

    [4]

    Ram R S, Bernath P F 1994 J. Chem. Phys. 101 9283

    [5]

    Ram R S, Bernath P F 1995 J. Mol. Spectrosc. 171 169

    [6]

    Jakubek Z J, Nakhate S G, Simard B, Balfour W J 2002 J. Mol. Spectrosc 211 135

    [7]

    Jakubek Z J, Simard B, Balfour W J 2002 Chem. Phys. Lett. 351 365

    [8]

    Wang X, Chertihin G V, Andrews L 2002 J. Phys. Chem. A 106 9213

    [9]

    Pyykko P 1979 Phys. Scr. 20 647

    [10]

    Langhoff S R, Pettersson L G M, Bauschlicher C W, Partridge H J 1987 Chem. Phys. 86 268

    [11]

    Balasubramanian K, Wang J Z 1989 J. Mol. Spectrosc. 133 82

    [12]

    Balasubramanian K 1990 J. Chem. Phys. 93 8061

    [13]

    Jiang G, Yu G F, Ni Y,Wang H Y, Zhu Z H 2004 J. At. Mol. Phys. 21 642 (in Chinese) [蒋刚, 于桂凤, 倪羽, 王和义, 朱正和 2004 原子与分子物理学报 93 8061]

    [14]

    Ni Y, Jiang G, Zhu Z H, Sun Y, Gao T,Wang H Y 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese) [倪羽, 蒋刚, 朱正和, 孙颖, 高涛, 王红艳 2004 物理化学学报 20 1380]

    [15]

    Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542(in Chinese) [韩晓琴, 蒋利娟, 刘玉芳 2010 物理学报 59 4542]

    [16]

    Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]

    [17]

    Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2009 Acta Phys. Sin. 58 5266 (in Chinese) [刘慧, 刑伟, 施德恒, 朱遵略, 孙金锋 2009 物理学报 58 5266]

    [18]

    Zhu Z H 1996 Atomic and Molecular Reaction statics (Beijing: Science Press)(in Chinese) [朱正和 1996 原子分子反应静力学(北京: 科学出版社)]

    [19]

    Zhu Z H 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press)(in Chinese) [朱正和 1997 分子结构和分子势能函数 (北京: 科学出版社)]

    [20]

    Couty M, Hall M B 1996 J .Compu. Chem. 17 1359

    [21]

    Xu Y Q, Gao X M, Zhang W J 2007 Acta Phys. Chim. Sin. 23 1075 (in Chinese) [许永强, 高晓明, 张为俊 2007 物理化学学报 23 1075]

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  • Received Date:  12 April 2011
  • Accepted Date:  06 May 2011
  • Published Online:  15 April 2012

Structures and potential energy functions of the ground states of YH,YD,YT molecules

  • 1. College of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China
Fund Project:  Projected supported by the Science and Technology Program of the Education Bureau of Jiangxi Province, China (Grant No.GJJ10240).

Abstract: Using the density functional theory(B3LYP) method, the 6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ basis sets for H and effective core potentials for Y, the energies, equilibrium structure and harmonic frequency of the ground states of YH(D,T) molecules are calculated. Based on the theory of atomic and molecular reaction statics, the reasonable dissociation limits of the ground states of YH(D,T) molecules are derived. By comparing the calculation results with the existing experimental and theoretical values, we find that the mixed basis sets LANL2TZ/AUG-cc-PVQZ are most suited for the calculation of the molecules. Consequently, the potential energy surfaces of the ground states of YH(D,T) molecules are scanned at the B3LYP/LANL2TZ/AUG-cc-PVQZ level of theory. The potential energy curves of the ground states of YH(D,T) molecules are obtained by the least square fitting to the Murrell-Sorbie potential energy function. The spectroscopic constants (Be, e, e, ee, De) and force constants ((f2, f3, f4)are calculated and compared with experimental results, indicating that the calculation results are in good agreement with the experimental data.

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