Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

Abstract

Abstract A computational study of the electronic structure of the SrKr and Sr+Kr molecular systems is presented in this paper. The theoretical approach is based on the pseudo-potential technique for Sr++Kr interaction and core-valence correlation for the one and two electrons-Sr++Kr interaction. The potential energy surfaces (PESs), spectroscopic parameters, electric dipole moments (EDM), and the vibrational levels’ spacing for all electronic states are calculated. The accuracy of the current spectroscopic results is discussed by comparing them to the available experimental and theoretical data. It is interesting to note that several avoided crossings (ACs) have occurred between the high-lying 2Σ+ excited states. Each curve exhibits ionic and neutral branches in the AC region, yielding the appearance of the ionic character and the illustration of charge transfer.