Theoretical investigation on the low-lying electronic states of beryllium antimonide.

ABSTRACT

The Λ-S electronic states with respect to the lowest four dissociation limits of BeSb are investigated theoretically on the icMRCI + Q level employing basis set of quintuple-ζ quality. The geometrical parameters, potential energy curves, vibrational energy levels, spectroscopic constants for the twelve Λ - S states are obtained, analyzed and compared with those of the Beryllium-VA group diatomic family species where data are available. The permanent dipole moments, transition dipole moments, Einstein emission coefficients, radiative lifetimes and Franck-Condon factors for interested Λ - S states are also derived. Further assessments of the spin-orbit coupling effect are performed for states associated with the first two dissociation asymptotes of BeSb. Four Λ - S states split into seven Ω states, and some of the PECs are distorted significantly through the spin-orbit coupling effect, which is similar to its isovalent diatomics BeAs. In consideration of potential risks of manipulating beryllium-containing species directly, the information associated with molecular structures, spectroscopic parameters as well as transition properties that provide in this paper is anticipated to serve as guidelines for further researches of BeSb.