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BH分子基态和激发态解析势能函数和光谱性质

王新强 杨传路 苏涛 王美山

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BH分子基态和激发态解析势能函数和光谱性质

王新强, 杨传路, 苏涛, 王美山

Analytical potential energy functions and spectroscopic properties of the ground and excited states of BH molecule

Wang Xin-Qiang, Yang Chuan-Lu, Su Tao, Wang Mei-Shan
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  • 运用多参考组态相互作用的方法和Dunning’s相关调和基函数并含扩散基的大基组aug-cc-pV5Z,获得了BH分子基态(X1Σ+)和6个电子激发态(a3П, A1П, B1Σ+, b3Σ+, b3
    The potential energy curves (PECs) for the ground state (X1Σ+) and six excited states (a3П, A1П, B1Σ+, b3Σ-,c3Σ+, and C′1Δ) of BH molecule have been computed using the multireference configuration interaction (MRCI) method and Dunning’s correlation consistent basis sets aug-cc-pV5Z. By employing the Murrell-Sorbie function (MS) and the least-square fitting method, the analytical potential energy functions (APEFs) of these states are obtained. The root means square (RMS) errors between the fitted results and the ab initio values are very small in comparison with the chemical accuracy (349755 cm-1), which implies that the APEFs can well display the interactions between the two atoms of BH molecule. Based on the APEFs, we have calculated the spectroscopic parameters and compared them with the available theoretical and experimental values. The calculating results are in good agreement with the experimental values, which shows that the present APEFs are accurate. The double-well PEC for the B1Σ+ state has also been fitted accurately with MS function, which provides a sample for more wider application of MS function.
    • 基金项目: 国家自然科学基金(批准号:10674114)资助的课题.
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出版历程
  • 收稿日期:  2008-11-20
  • 修回日期:  2009-01-05
  • 刊出日期:  2009-05-05

BH分子基态和激发态解析势能函数和光谱性质

  • 1. 鲁东大学物理与电子工程学院,烟台 264025
    基金项目: 

    国家自然科学基金(批准号:10674114)资助的课题.

摘要: 运用多参考组态相互作用的方法和Dunning’s相关调和基函数并含扩散基的大基组aug-cc-pV5Z,获得了BH分子基态(X1Σ+)和6个电子激发态(a3П, A1П, B1Σ+, b3Σ+, b3

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