MRSDCI study on potential energy curves and ro-vibrational spectra of the BBr molecule

作者：Zhang Ling; Yang Chuan Lu^*; Ren Ting Qi

来源：Molecular Physics, 2008, 106(5): 615-625.

DOI：10.1080/00268970801894495

• multi-reference configuration interaction
• potential energy curve
• analytical potential energy function
• spectroscopic constants
• spectroscopic line

Four low-lying electronic states of the BBr molecule, including Sigma(+) symmetry and Pi symmetry with singlet and triplet spin multiplicities, have been studied using the complete active space self-consistent-field method followed by multi-reference single and double excitation configuration interaction calculation. For the ground state, four isotopes ((BBr)-B-11-Br-79, B-11(81), (BBr)-B-10-Br-79, (BBr)-B-10-Br-81) of the BBr molecule have been studied, since their experimental spectroscopic constants and ro-vibrational energy levels are abundant. For the three excited states, just the most natural abundance isotope - (BBr)-B-11-Br-79 - is investigated. The spin - orbital coupling effect for the a(3)Pi state is also considered. Finally, the analytical potential energy functions of these states are fitted except for the (3)Sigma(+) state because its potential well is too shallow to be fitted with available functions. These results have been compared in detail with those of the investigations reported in the literature.

• 出版日期2008
• 单位鲁东大学