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 R_e, the electronic energy with respect to the ground state T_e, the harmonic frequency w_e, the rotational constants B_e 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.

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