The configuration interaction study on the low-lying electronic states of AsF

Abstract

High-level ab initio calculation on the 22 Λ-S electronic states of AsF has been performed with all-electron Gaussian basis sets and internally contracted multireference configuration interaction method plus Davidson correction (icMRCI+Q) and scalar relativistic effect. The spin-orbit coupling (SOC) has been investigated in the calculations by using the Breit-Pauli operator. After considering the SOC, the 22 Λ-S states of AsF split into 51 Ω states related to the lowest five dissociation limits. The spectroscopic constants of the bound states were obtained, which are found in better agreement with available experimental and theoretical results. Based on the computed potential energy curves (PECs), permanent dipole moments (PDMs), transition dipole moments (TDMs), Franck-Condon factors (FCFs) and radiative lifetimes have been acquired. This work should enhance our understanding of the electronic structure and spectroscopy information of AsF radical.