Accurate spectroscopic calculations of the 21 Lambda-S states and 42 Omega states of the SiB radical

作者：Xing, Wei; Shi, Deheng^*; Sun, Jinfeng; Zhu, Zunlue

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2017, 173: 939-949.

DOI：10.1016/j.saa.2016.10.053

• Potential energy curve
• Spectroscopic parameter
• Core-valence correlation correction
• Spin- orbit coupling
• Vibrational properties
• Scalar relativistic correction

The potential energy curves were calculated for the 21 Lambda-S states, which were generated from the first two dissociation channels, Si(P-3(g)) + B(P-2(u)) and Si(D-1(g)) + B(P-2(u)), of the SiB radical. The potential energy curves were computed for the 42 Omega states, which arose from the 21 Lambda-S states. The calculations were done using the CASSCF method, which was followed by the icMRCI approach. Of these 21 Lambda-S states, the D-4 Sigma(-), i(2)Sigma(+), j(2)Pi, 5(2)Pi, and 1(2)Phi states had double wells. The D-4 Sigma(-), a(2)Pi, A(4)Pi, e(2)Pi, j(2)Pi, 5(2)Pi, h(2)Delta and 1(2)Phi states were inverted with the spin-orbit coupling effect taken into account. The 3(2)Delta state and the second wells of D-4 Sigma(-) and 1(2)Phi states were weakly bound. Core-valence correlation correction, scalar relativistic correction and Davidson correction were included. The spectroscopic parameters were determined and the vibrational properties of some weakly bound states were predicted. The spin-orbit coupling effect on the spectroscopic parameters was evaluated. Comparison with available experimental data shows that the methodology used is highly accurate for the SiB radical.

• 出版日期2017-2-15
• 单位河南师范大学; 信阳师范学院