Chemical Physics Letters, Vol.619, 208-213, 2015
Ab initio study of the low-lying electronic states of [Be-Kr]
The potential energy curves of the seven Omega states generated from the X-2 Sigma', 2(2)Sigma', 3(2)Sigma', A(2)Pi and 2(2)Pi A-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 Omega excited states to ground state are predicted for future laboratory research. (C) 2014 Elsevier B.V. All rights reserved.