title: Accurate calculations of spectroscopic properties for the 13 Λ-S states and the 23 Ω states of BO radical including the spin-orbit coupling effect.
abstract: The spectroscopic properties of 23 Ω states generated from the 13 Λ-S states of BO radical are studied for the first time for internuclear separations from about 0.07 to 1.0nm. Of the 13 Λ-S states, each of the F(2)Π, 1(2)Φ and 1(2)Δ states is found to possess the double well. Each of the 1(4)Π, C(2)Π, 1(2)Σ(-) and 2(2)Σ(-) states possesses one well with one barrier. The A(2)Π, 1(4)Π and F(2)Π are the inverted states with the spin-orbit coupling effect taken into account. All the states possess the deep well except for the 1(2)Φ. 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)Σ(+), C(2)Π, D(2)Σ(+), 1(2)Σ(-) and 1(4)Π Λ-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.
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Zunlue
authors.initials: Z
authors.lastname: Zhu
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Yu
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Shuai
authors.initials: S
authors.lastname: Wang
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Jinfeng
authors.initials: J
authors.lastname: Sun
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China. Electronic address: scattering@sina.com.cn.
authors.forename: Deheng
authors.initials: D
authors.lastname: Shi
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D004583:Electrons; D011789:Quantum Theory; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; C042168:boron oxide
keywords: Franck–Condon factor; Potential energy curve; Radiative lifetime; Spectroscopic parameter; Spin–orbit coupling effect