Electronic structure of ground and low-lying excited states of BaLi⁺ molecular ion: spin-orbit effect, radiative lifetimes and Franck-Condon factor

Abstract

The study of BaLi+ and its reactivity plays a crucial role in advancing our understanding of chemical bonding or reaction mechanisms.The aim of this work is to represent a complete and extended theoretical study of BaLi+ molecular ion including ground and highly excited electronic states of1,3Σ, 1,3Π and 1,3Δ symmetries, dissociated to the first seven dissociation limits. Thecorresponding potential energy curves (PECs), permanent and transition dipole moments have been investigated. These calculations were performed using the multireference configuration interaction (MRCI) method in combination with optimized basis sets and non-empirical pseudopotentials (ECP) for both Ba and Li atoms.Afterwards, the Spin-Orbit (SO) operator is incorporated in valence MRCI calculation using optimized relativistic spin-orbit pseudo-potentials and 16 Ω states are generated and splitted into Λ-S states.The SO effect gives rise to a more complicated structure of electronic states presented in PEC and permanent and transition dipole moments. Nonadiabatic coupling matrix elements between the five lowest 1Σ+ states are also presented for the nonrelativistic results. Based on the vibrational radiative lifetime and Franck-Condon calculation, the possibilities of laser cooling of this system have been also discussed.

Theoretical Modeling of Sr(q+) He (q = 0, 1, 2) van der Waals Systems Including Spin–Orbit Coupling

“…The vibrational energy level spacing ( E υ+1 – E υ ) for the ground states (X 1 ∑ + and X 2 ∑ + ) of Sr 2+ He and Sr + He, as well as those of their excited states, have been determined both without and with spin–orbit coupling using the Numerov algorithm. − They are presented in Tables and . We remark that the ground state of the Sr 2+ He system presents more vibrational levels than Sr + He, which can be explained by the difference in the well depths.…”