title: Accurate spectroscopic calculations of the 21 Λ-S states and 42 Ω states of the SiB radical.
abstract: The potential energy curves were calculated for the 21 Λ-S states, which were generated from the first two dissociation channels, Si(3Pg)+B(2Pu) and Si(1Dg)+B(2Pu), of the SiB radical. The potential energy curves were computed for the 42 Ω states, which arose from the 21 Λ-S states. The calculations were done using the CASSCF method, which was followed by the icMRCI approach. Of these 21 Λ-S states, the D4Σ-, i2Σ+, j2Π, 52Π, and 12Φ states had double wells. The D4Σ-, a2Π, A4Π, e2Π, j2Π, 52Π, h2Δ, and 12Φ states were inverted with the spin-orbit coupling effect taken into account. The 32Δ state and the second wells of D4Σ-and 12Φ 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.
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China; College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Xing
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. Electronic address: scattering@sina.com.cn.
authors.forename: Deheng
authors.initials: D
authors.lastname: Shi
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China.
authors.forename: Jinfeng
authors.initials: J
authors.lastname: Sun
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China.
authors.forename: Zunlue
authors.initials: Z
authors.lastname: Zhu
keywords: Core-valence correlation correction; Potential energy curve; Scalar relativistic correction; Spectroscopic parameter; Spin- orbit coupling; Vibrational properties