Abstract:A computational study of the electronic structure of the SrKr and Sr+Kr molecular systems is presented in this paper. The computational scheme is based on the Full Configuration Interaction (FCI) method and semi-empirical pseudo-potential approach of the atomic core Sr2+ with Gaussian-type-orbital (GTO) basis sets. We have calculated the potential energy surfaces (PESs), spectroscopic parameters, electric dipole moments, and the vibrational levels' spacing for the electronic states of the SrKr molecule and its… Show more
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