Accurate calculations of spectroscopic properties for the 13 Lambda-S states and the 23 Omega states of BO radical including the spin-orbit coupling effect

作者：Zhu, Zunlue; Yu, Wei; Wang, Shuai; Sun, Jinfeng; Shi, Deheng^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2014, 131: 42-54.

DOI：10.1016/j.saa.2014.04.023

• Potential energy curve
• Spectroscopic parameter
• Franck-Condon factor
• Radiative lifetime
• Spin-orbit coupling effect

the first time for internuclear separations from about 0.07 to 1.0 nm. Of the 13 Lambda-S states, each of the F-2 Pi, 1(2)Phi and 1(2)Delta states is found to possess the double well. Each of the 1(4)Pi, C-2 Pi, 1(2)Sigma(-) and 2(2)Sigma(-) states possesses one well with one barrier. The A(2)Pi, 1(4)Pi and F-2 Pi are the inverted states with the spin-orbit coupling effect taken into account. All the states possess the deep well except for the 124% The potential energy curves (PECs) are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. Core-valence correlation and scalar relativistic corrections are included into the calculations. The PECs are extrapolated to the complete basis set limit. The spin-orbit coupling effect is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian. The spectroscopic parameters are evaluated, and compared with the available measurements and other theoretical results. The Franck-Condon factors and radiative lifetimes of the transitions from the B-2 Sigma(+), C-2 Pi, D-2 Sigma(+), 1(2)Sigma(-) and 1(4)Pi Lambda-S states to the ground state are calculated for several low vibrational levels, and some necessary discussion is made. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones.

• 出版日期2014-10-15
• 单位河南师范大学