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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

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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Publishing process
  • Received Date:  20 November 2008
  • Accepted Date:  05 January 2009
  • Published Online:  05 May 2009

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

  • 1. 鲁东大学物理与电子工程学院,烟台 264025

Abstract: 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.

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