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Na2+离子较低电子态势能曲线和光谱常数的理论研究

魏长立 廖浩 罗太盛 任银拴 闫冰

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Na2+离子较低电子态势能曲线和光谱常数的理论研究

魏长立, 廖浩, 罗太盛, 任银拴, 闫冰

Theoretical study on potential curves and spectroscopic constants of low-lying electronic states of Na2+ cation

Wei Chang-Li, Liao Hao, Luo Tai-Sheng, Ren Yin-Shuan, Yan Bing
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  • 通过多组态相互作用方法,结合原子有效芯势与极化势,利用非收缩的高斯基函数,计算了Na2+分子对应最低9个解离限的36个电子态的势能曲线.基于计算获得的束缚态势能曲线,拟合给出了相应的光谱常数,并与已有的实验和理论结果进行了比较.同时,给出了部分电子态的振动-转动能级和一些同类态避免交叉点的信息.计算获得的光谱信息对冷原子分子光谱与动力学的研究具有参考价值.
    In this paper, high-level ab initio calculations by using multi-configuration self-consistent field method with atomic effective core potential, polarization potential, and uncontracted Gaussian basis function, are performed to compute the potential energy curves of a total of 36 low-lying ∧-S states with ∑g,u, Πg,u, △g,u symmetries of Na2+ cation associated with the lowest 9 dissociation limits Na (3s, 3p, 4s, 3d, 4p, 5s, 4d, 4f, 5p)+Na+. On the basis of the potential energy curves, the spectroscopic constants (Te, Re, ωe, ωeχe, Be, α e, De) of the bound states are determined, which are in good agreement with the existing available experimental and theoretical values. Our results indicate that 52g+-72g+, 32u+-72u+, 22Πg, 42Πg, 12u and 22u states are repulsive, which supports Berriche's results, and we report 10 electron states for the first time, that is, 82g, u+-92g, u+, 52Πg, u-72Πg, u and 32g, u. The vibrational-rotational spectroscopic constants and lowest vibrational-rotational energy levels (ν=0-20) of the bound states are also presented. Moreover, in order to illustrate the strong state interactions of adjacent states with same symmetry, the information about the avoided crossing points is shown in detail. Finally, the transition dipole moments from a few low-lying excited states (12Πu-32Πu) to the ground state X2g+ are computed. Therefore, it is expected that our computational results in the present calculations are significant for the molecular spectroscopy, ion-atom interaction and molecular cold collision fields.
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    Magnier S, Persico M, Rahman N 1997 Chem. Phys. Lett. 279 361

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    Magnier S, Persico M, Rahman N 1999 Phys. Rev. Lett. 83 2159

    [4]

    Bewicz A, Musial M, Kucharski S A 2017 Mol. Phys. 115 2649

    [5]

    Berriche H 2013 Int. J. Quantum Chem. 113 2405

    [6]

    Patil S H, Tang K T 2000 J. Phys. Chem. 113 676

    [7]

    Magnier S, Masnou-Seeuws F 1996 Mol. Phys. 89 711

    [8]

    Henriet A 1985 J. Phys. B: At. Mol. Phys. 18 3085

    [9]

    Müller W, Meyer W 1984 J. Chem. Phys. 80 3311

    [10]

    Bähring A, Hertel I V, Meyer E, Meyer W, Spies N, Schmidt H 1984 J. Phys. B: At. Mol. Phys. 17 2859

    [11]

    Henriet A, Masnou-Seeuws F 1983 Chem. Phys. Lett. 101 535

    [12]

    Fuentealba P, Preuss H, Stoll H, von Szentpály L 1982 Chem. Phys. Lett. 89 418

    [13]

    Bardsley J N, Junker B R, Norcross D W 1976 Chem. Phys. Lett. 37 502

    [14]

    Cerjan C J, Docken K K, Dalgarno A 1976 Chem. Phys. Lett. 38 401

    [15]

    Berriche H 2013 Int. J. Quantum Chem. 113 2405

    [16]

    Werner H J, Knowles P, Knizia G, Manby F R, Schütz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G 2010 Molpro Version 2010.1: A Package of ab initio Programs

    [17]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schütz M 2012 WIREs Comput. Mol. Sci. 2 242

    [18]

    Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259

    [19]

    Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053

    [20]

    LeRoy R J 2007 LEVEL 8.0: A Computer Program for Solving the Radial Schrö dinger Equation for Bound and Quasibound Levels, Chemical Physics: Research Report CP-663 (Ontario, Canada: University of Waterloo).

    [21]

    NIST Chemistry WebBook 2018 https://webbook.nist.gov/chemistry/ [2018-9-10]

    [22]

    Bordas C, Broyer M, Vialle J L 1990 J. Chem. Phys. 92 4030

    [23]

    Bordas C, Labastie P, Chevaleyre J, Broyer M 1989 Chem. Phys. 129 21

    [24]

    Magnier S, Aubert-Frécon M 2001 J. Phys. Chem. A 105 165

    [25]

    Spiegelmann F, Pavolini D 1988 J. Chem. Phys. 89 4954

    [26]

    Partridge H, Bauschlicher C W 1992 Theor. Chim. Acta 83 201

  • [1]

    Magnier S, Persico M, Rahman N 1997 Chem. Phys. Lett. 279 361

    [2]

    Magnier S, Persico M, Rahman N 1999 J. Phys. Chem. A 103 10691

    [3]

    Magnier S, Persico M, Rahman N 1999 Phys. Rev. Lett. 83 2159

    [4]

    Bewicz A, Musial M, Kucharski S A 2017 Mol. Phys. 115 2649

    [5]

    Berriche H 2013 Int. J. Quantum Chem. 113 2405

    [6]

    Patil S H, Tang K T 2000 J. Phys. Chem. 113 676

    [7]

    Magnier S, Masnou-Seeuws F 1996 Mol. Phys. 89 711

    [8]

    Henriet A 1985 J. Phys. B: At. Mol. Phys. 18 3085

    [9]

    Müller W, Meyer W 1984 J. Chem. Phys. 80 3311

    [10]

    Bähring A, Hertel I V, Meyer E, Meyer W, Spies N, Schmidt H 1984 J. Phys. B: At. Mol. Phys. 17 2859

    [11]

    Henriet A, Masnou-Seeuws F 1983 Chem. Phys. Lett. 101 535

    [12]

    Fuentealba P, Preuss H, Stoll H, von Szentpály L 1982 Chem. Phys. Lett. 89 418

    [13]

    Bardsley J N, Junker B R, Norcross D W 1976 Chem. Phys. Lett. 37 502

    [14]

    Cerjan C J, Docken K K, Dalgarno A 1976 Chem. Phys. Lett. 38 401

    [15]

    Berriche H 2013 Int. J. Quantum Chem. 113 2405

    [16]

    Werner H J, Knowles P, Knizia G, Manby F R, Schütz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G 2010 Molpro Version 2010.1: A Package of ab initio Programs

    [17]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schütz M 2012 WIREs Comput. Mol. Sci. 2 242

    [18]

    Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259

    [19]

    Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053

    [20]

    LeRoy R J 2007 LEVEL 8.0: A Computer Program for Solving the Radial Schrö dinger Equation for Bound and Quasibound Levels, Chemical Physics: Research Report CP-663 (Ontario, Canada: University of Waterloo).

    [21]

    NIST Chemistry WebBook 2018 https://webbook.nist.gov/chemistry/ [2018-9-10]

    [22]

    Bordas C, Broyer M, Vialle J L 1990 J. Chem. Phys. 92 4030

    [23]

    Bordas C, Labastie P, Chevaleyre J, Broyer M 1989 Chem. Phys. 129 21

    [24]

    Magnier S, Aubert-Frécon M 2001 J. Phys. Chem. A 105 165

    [25]

    Spiegelmann F, Pavolini D 1988 J. Chem. Phys. 89 4954

    [26]

    Partridge H, Bauschlicher C W 1992 Theor. Chim. Acta 83 201

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出版历程
  • 收稿日期:  2018-09-11
  • 修回日期:  2018-10-27
  • 刊出日期:  2019-12-20

Na2+离子较低电子态势能曲线和光谱常数的理论研究

  • 1. 黔南民族师范学院物理与电子科学学院, 都匀 558000;
  • 2. 吉林大学原子与分子物理研究所, 吉林省应用原子与分子光谱重点实验室(吉林大学), 长春 130012

摘要: 通过多组态相互作用方法,结合原子有效芯势与极化势,利用非收缩的高斯基函数,计算了Na2+分子对应最低9个解离限的36个电子态的势能曲线.基于计算获得的束缚态势能曲线,拟合给出了相应的光谱常数,并与已有的实验和理论结果进行了比较.同时,给出了部分电子态的振动-转动能级和一些同类态避免交叉点的信息.计算获得的光谱信息对冷原子分子光谱与动力学的研究具有参考价值.

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