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

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 (2)sigma(+) 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.

Automated summary

In this study, a computational investigation of the electronic structure of SrKr and Sr+Kr molecular systems is presented. Various parameters including potential energy surfaces, spectroscopic parameters, electric dipole moments, and vibrational levels' spacing are calculated. The accuracy of the results is discussed by comparing them to experimental and theoretical data, and several interesting phenomena such as avoided crossings between excited states are observed.