Ab initio study of the low-lying electronic states of [Be–Kr

Abstract

The potential energy curves of the seven Ω states generated from the X2Σ+, 22Σ+, 32Σ+, A2Π and 22Π Λ–S states correlating with the first three dissociation channels of [Be–Kr]+ are calculated using the internally contracted multireference configuration interaction method with Davidson correction and relativistic correction. The spin–orbit coupling is computed using the state interaction approach with Breit–Pauli Hamiltonian. Based on the calculated potential energy curves, a set of spectroscopic constants are determined. Finally, the transition dipole moments and radiative lifetimes of transitions from all the Ω excited states to ground state are predicted for future laboratory research.