Further investigations of the low-lying electronic states of AsO⁺radical

Abstract

The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 Λ—S electronic states (X1Σ+, A1Π, 1Δ, 1Σ−, 3Σ+, 3Π, 3Δ, 3Σ−, 5Σ+, 5Π, 5Δ, 1Π (II), 5Σ+ (II), 1Π (III), and 1Π (IV)) of AsO+ radical correlated to the dissociation limit As+(3Pg) + O(3Pg) and As+(1Dg) + O(1Dg). In order to obtain better potential curves and more accurate spectroscopic properties, the Davidson modification is taken into account. With the potential energy curves (PECs) determined here, vibrational levels G(v) and inertial rotation constants Bu are computed for all the bound electronic states when the rotational quantum number J equals zero (J = 0). Except for the states X1Σ+, A1Π, it is the first time that the multi-reference configuration calculation has been used on the 13 Λ—S electronic states of the AsO+ radical. The potential energy curves of all the Λ—S electronic states are depicted according to the avoided crossing rule of the same symmetry. Spin—orbit coupling effect (SOC) is introduced into the states X1Σ+, A1Π, 3Π to consider its effects on the spectroscopic properties. Transition dipole moments (TDMs) from A1Π1, 3Π1 states to the ground state X1Σ+0 + are predicted as well.

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

“…In this work, we have carried out the multi-reference configuration interaction (MRCI) [26,27] computations on three 2 Σ + , two 4 Π, and three 4 Σ + states of KBe molecule based on inner shell electron correlations. At the present time, Li, [28] Zhu, [29] Wang, [30] Liu, [31] and Xing [32] have adopted the MRCI method to calculate the ground and low-lying states of CS + , AsO + , P 2 , GeO, and CF + , and the obtained results conform to the experimental values. No experimental data have yet been found in the literature for these states, and our main goal is to provide accurate spectroscopic parameters for these states.…”