A theoretical study of the potential curves for C '(1)Delta and a(3)Pi states of BH

作者：Zhu Zun lue^*; Sun Jin feng; Shi De heng; Zhu Zheng he

来源：Journal of Molecular Structure (Theochem), 2007, 802(1-3): 7-9.

DOI：10.1016/j.theochem.2006.09.010

• potential energy function
• excited state
• SAC-CI
• BH

The SAC-CI (symmetry-adapted-cluster configuration -interaction) method was applied to calculate the potential curves for C'(1)A and a(3) Pi states with cc-pVDZ basis set. Then these calculations were fitted to Murrell-Sorbie function and the analytical potential energy functions of these electronic states were reported for the first time. At the same time, the spectroscopy constants and force constants for C'(1) Delta and a(3) Pi states were also calculated, respectively. Compared with other theoretical results, our calculations were in better agreement with the experiment.

• 出版日期2007-1-8
• 单位洛阳师范学院; 河南师范大学