THEORETICAL INVESTIGATION OF THE ELECTRONIC STRUCTURE AND SPECTRA OF ALKALINE-EARTH RARE-GAS COMPLEXES BeHe MOLECULE

N. Mabrouk; H. Berriche

doi:10.17654/0974324322017

N. Mabrouk Physics Department, College of Sciences, Northemn Border University Arar, Saudi Arabia
H. Berriche Laboratory of Interfaces and Advance Materials, Physics Department, Faculty of Science of Monastir , University of Monastir Monastir,Tunisia

Article ID: 2554

DOI: https://doi.org/10.17654/0974324322017

Keywords: pseudopotential; CF calculation; BeHe neutral molecules; transition and permanent dipole moment

Abstract

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 1,3∑+, 1,3ΠIand 1,3△symmetries, and their spectroscopic parameters (Re, De, we, wexenTe and Be), 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 1,3∑+states of the BeHe in a large range of R.

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