Electronic structure of the polar molecules XF (X: Be, Mg, Ca) with rovibrational and dipole moment calculations

A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules. (C) 2017 Elsevier B.V. All rights reserved.