We present a study of an Ab initio quantum chemistry of alkaline earth rare gas system (BeHe) molecule. Our study is based on the use of pseudopotential techniques and core polarization potentials. Our system is handled with two active valence electrons taking interest of the zero pseudopotential approach for He. We determine the potential energy curves of 24 states of  and symmetries, and their spectroscopic parameters and obtain a good agreement with available works. However, many excited states for BeHe are treated for the first time. The transition and permanent dipole moments curves are determined for the  states of the BeHe in a large range of R.

pseudopotential, SCF calculation, BeHe neutral molecules, transition and permanent dipole moment.

Received: February 2, 2022; Accepted: April 11, 2022; Published: May 6, 2022

How to cite this article: N. Mabrouk and H. Berriche, Theoretical investigation of the electronic structure and spectra of alkaline-earth rare-gas complexes BeHe molecule, Advances in Differential Equations and Control Processes 27 (2022), 133-147. http://dx.doi.org/10.17654/0974324322017

This Open Access Article is Licensed under Creative Commons Attribution 4.0 International License

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