Exploring the low-lying electronic states of AsO including spin–orbit interaction

Abstract

In this paper, the multireference configuration interaction method (MRCI) combined with the Davidson correction (+Q) is used to study the high-level ab initio calculation of AsO electronic states. The potential energy curves (PECs) of 27 Λ-S states and 18 Ω states related to the three lowest dissociation limits are obtained. According to these PECs, the spectroscopic constants of Λ-S and Ω states can be calculated, which is little different from the previous experimental values. The dipole moments (DMs) of the Λ-S state is also calculated. In addition, the transition properties of several transitions are calculated, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs) and spontaneous radiative lifetimes of Λ-S state. This work should improve our understanding of the electronic structure and spectroscopic information of AsO.