Electronic structure of the BaO molecule with dipole moments and ro-vibrational calculations

The twenty-three low-lying electronic states (singlet and triplet) of the BaO molecule have been studied by using an ab initio method. These electronic states have been investigated by using the Complete Active Apace Self-Consistent Field (CASSCF) followed by multi-reference configuration interaction (MRCI + Q) with Davidson correction. The potential energy curves, the internuclear distance R-e, the harmonic frequency omega(e), the rotational constant B-e, the electronic energy with respect to the ground state T-e and the static and transition dipole moment have been investigated. The Einstein spontaneous and induced emission coefficients A(21) and B-21(omega) as well as the spontaneous radiative lifetime tau(spon), emission wavelength lambda(21) and oscillator strength f(21) have been calculated by using the transition dipole moment between some doublet electronic states. The calculation of the eigenvalues E-v,the rotational constant B-v, the centrifugal distortion constant D-v, and the abscissas of the turning points R-min and R-max have been done by using the canonical functions approach. A very good agreement is shown by comparing the values of our work to those found in the literature for many electronic states. Eighteen new electronic states have been studied here for the first time. (C) 2017 Elsevier B.V. All rights reserved.