Electronic Structure and Dipole Moment Calculations of the Electronic States of the Molecule BeCl

Boushra Rafei, Sahar Kontar, Ghassan Younes and Mahmoud Korek

Modern Applied Science, 2017, vol. 11, issue 6, 90

Abstract: The electronic structure of the molecule BeCl have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction MRCI+Q (singly and doubly excitation with Davidson corrections). The potential energy curves, in terms of the internuclear distance R, have been calculated for 13 doublet and 14 quartet electronic states in the representation 2s+1Λ(+/-) of the molecule BeCl. The internuclear distance at equilibrium Re, the electronic energy with respect to the ground state Te, the harmonic frequency we, the rotational constants Be and the permanent dipole moment have been calculated for the bound electronic states. The Franck-Condon factor is calculated for the electronic transition between the two electronic states X2S+-(1)2P. Since there is limited data are published in literature, twenty-two new electronic states have been investigated here for the first time for the molecule BeCl. The comparison between our calculated values and those available in the literature shows a very good good agreement.

Date: 2017
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