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AlC分子 X4∑-和B4∑-电子态的光谱性质

刘慧 邢伟 施德恒 孙金锋 朱遵略

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AlC分子 X4∑-和B4∑-电子态的光谱性质

刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略

Spectroscopic properties of AlC (X4∑-, B4∑-) molecule

Liu Hui, Xing Wei, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lue
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  • 采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q) 结合Dunning等的相关一致基aug-cc-pVnZ (n=D,T,Q,5,6) 计算了AlC分子X4∑-和B4∑-态的势能曲线, 并利用总能量外推公式将这两个态的总能量分别外推至完全基组极限. 对势能曲线进行核价相关修正及相对论修正, 并详细讨论了基组、核价相关和相对论修正 等对X4∑-和B4∑-电子态的能量和光谱常数的影响. 拟合核价相关及相对论效应修正的外推势能曲线, 得到了AlC分子X4∑- 和B4∑-电子态的主要光谱常数Te, Re, ωe, ωexe, ωeye, Be和αe. 它们与实验结果符合较好. 求解双原子分子核运动的径向Schrödinger方程, 找到了无转动的AlC分子两个电子态的全部振动态. 针对每一振动态, 还分别计算了其相应的振动能级和惯性转动常数等分子常数. 它们与已有的实验结果一致.
    The potential energy curves (PECs) of X4∑- and B4∑- states of the AlC molecule have been studied using highly accurate internally contracted multireference configuration interaction approach with the Davidson modification. The Dunning's correlation-consistent basis sets, aug-cc-pVnZ (n=D,T,Q,5,6) are used for the present study. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are considered. Core-valence correlation corrections are calculated with an aug-cc- pCVTZ basis set. Scalar relativistic correction calcualtions are made using the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. Obvious effect on the PECs by the core-valence correlation and relativistic corrections has been observed. All the PECs are extrapolated to the complete basis set limit. The convergence observations of present calculations are made and the convergent behavior is discussed with respect to the basis set. Using these PECs, the spectroscopic parameters (TeReωeωexeωeyeBe and αe) of the X4∑- and B4∑- states are determined and compared with those reported in the literature. The vibration manifolds are evaluated for each state of non-rotation AlC molecule by numerically solving the radial Schrödinger equation of nuclear motion. For each vibrational state, the vibrational level and inertial rotation constants are obtained, which are in excellent accordance with the experimental findings.
    • 基金项目: 国家自然科学基金 (批准号: 61077073)和河南省科技计划 (批准号: 122300410303 )资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61077073), and the Program for Science & Technology of Henan Province China (Grant No. 122300410303).
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    Gutsev G L, Jena P, Bartlett R J 1999 J. Chem. Phys. 110 2928

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    Tzeli D, Mavridis A 2001 J. Phys. Chem. A 105 7672

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    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

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    Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305

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    Werner H-J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [12]

    Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514

    [13]

    Dunning T H 1989 J. Chem. Phys. 90 1007

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    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [15]

    Van Mourik T, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529

    [16]

    Van Mourik T, Dunning T H 2000 Int. J. Quantum Chem. 76 205

    [17]

    De Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48

    [18]

    Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037

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    Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215

    [20]

    Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 203101 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金峰, 朱遵略 2012 物理学报 61 203101]

    [21]

    Bauschlicher C W, Partridge H 1996 Chem. Phys. Lett. 257 601

    [22]

    Karton A, Martin J M L 2006 J. Chem. Phys. 125 144313

  • [1]

    Tsuji T 1973 Astron. Astrophys. 23 411

    [2]

    Knight L B, Cobranchi S T, Herlong J O, Arrington C A 1990 J. Chem. Phys. 92 5856

    [3]

    Thoma A, Caspary N, Wurfel B E, Bondybey V E 1993 J. Chem. Phys. 98 8458

    [4]

    Brazier C R 1993 J. Chem. Phys. 98 2790

    [5]

    Zaitsevskii A V, Dement'ev A I, Zviadadze G N 1986 J. Less. Common Met. 117 237

    [6]

    Bauschlicher C W, Langhoff S R, Pettersson L G M 1988 J. Chem. Phys. 89 5747

    [7]

    Gutsev G L, Jena P, Bartlett R J 1999 J. Chem. Phys. 110 2928

    [8]

    Tzeli D, Mavridis A 2001 J. Phys. Chem. A 105 7672

    [9]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

    [10]

    Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305

    [11]

    Werner H-J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [12]

    Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514

    [13]

    Dunning T H 1989 J. Chem. Phys. 90 1007

    [14]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [15]

    Van Mourik T, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529

    [16]

    Van Mourik T, Dunning T H 2000 Int. J. Quantum Chem. 76 205

    [17]

    De Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48

    [18]

    Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037

    [19]

    Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215

    [20]

    Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 203101 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金峰, 朱遵略 2012 物理学报 61 203101]

    [21]

    Bauschlicher C W, Partridge H 1996 Chem. Phys. Lett. 257 601

    [22]

    Karton A, Martin J M L 2006 J. Chem. Phys. 125 144313

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出版历程
  • 收稿日期:  2012-12-06
  • 修回日期:  2013-01-31
  • 刊出日期:  2013-06-05

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