Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical.
The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 2(2)Δ and 5(4)Π states are replulsive. The 1(2)Σ(+), 2(2)Σ(+), 4(2)Π, 3(4)Δ, 3(4)Σ(+), and 4(4)Π states possess double wells. The 3(2)Σ(+) state possesses three wells. The A(2)Π, 3(2)Π, 1(2)Φ, 2(4)Π, 3(4)Π, 2(4)Δ, 3(4)Δ, 1(6)Σ(+), and 1(6)Π states are inverted with the SO coupling effect included. The 1(4)Σ(+), 2(4)Σ(+), 2(4)Σ(-), 2(4)Δ, 1(4)Φ, 1(6)Σ(+), and 1(6)Π states, the second wells of 1(2)Σ(+), 3(4)Σ(+), 4(2)Π, 4(4)Π, and 3(4)Δ states, and the third well of 3(2)Σ(+) state are very weakly-bound states. The PECs are extrapolated to the CBS limit. The effect of SO coupling on the PECs is discussed. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical ones. The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones.
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China. Electronic address: scattering@sina.com.cn.
Deheng
D
Shi
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
Ziyue
Z
Song
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
Xianghong
X
Niu
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
Jinfeng
J
Sun
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China.
Zunlue
Z
Zhu
AsS radical; Core-valence correlation and relativistic corrections; Potential energy curve; Spectroscopic parameter; Spin–orbit coupling effect