MRCI potential energy curves and analytical potential energy functions for the X-2 Sigma(+) and (2)Pi states of BO molecule

作者：Wang Xinqiang^*; Yang Chuanlu; Su Tao; Bai Fengjuan; Wang Meishan

来源：Chinese Optics Letters, 2009, 7(8): 663-666.

DOI：10.3788/COL20090708.0663

The potential energy curves (PECs) of BO molecule, including Sigma(+) and Pi symmetries with doublet spin multiplicities, are obtained employing multi-reference configuration interaction (MRCI) method and Dunning's correlation consistent basis sets. The analytical potential energy functions (APEFs) are fitted using the Murrell-Sorbie (MS) function and the least square method. Based on the PECs, the spectroscopic constants of the states have been determined and compared with the theoretical and experimental results available to affirm the accuracy and liability of the calculations. The root-mean-square (RMS) errors between the fitted results and the ab initio values are too little in comparison with the chemical accuracy (349.755 cm(-1)). It is shown that the present APEFs are accurate and can display the interaction between the atoms well. The present APEFs can be used to construct more complicated APEF or do some dynamic investigations.

• 出版日期2009-8-10
• 单位鲁东大学