Multireference configuration interaction study on the ground and excited electronic states of the AlO+ molecule

Abstract

High-level ab initio calculations on the electronic states of AlO+ cation have been performed with the explicitly correlated multi-reference configuration interaction (MRCI-F12) method. The potential energy curves (PECs) of 24 electronic states have been obtained, most of which are reported for the first time. From the computed PECs, the precise spectroscopic constants of the bound states are determined. Our calculations confirm that the ground state of AlO+ cation is the X1Σ+ state. The permanent dipole moments (PDMs) functions of the selected bound states are computed. The spin–orbit (SO) matrix elements between the electronic states involved in the crossing region of the PECs are calculated to analyze the predissociation mechanisms of the X1Σ+, A1Π, and 21Σ+ states. Finally, the transition properties of four spin-allowed transitions are predicted, including the transition dipole moments (TDMs), Franck-Condon Factors (FCFs), and the radiative lifetimes. This work should enhance our understanding on the electronic structure and spectroscopy of AlO+ cation.