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

Abstract

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 Re, the harmonic frequency ωe, the rotational constant Be, the electronic energy with respect to the ground state Te and the static and transition dipole moment have been investigated. The Einstein spontaneous and induced emission coefficients A21 and B21ω as well as the spontaneous radiative lifetime τspon, emission wavelength λ21 and oscillator strength f21 have been calculated by using the transition dipole moment between some doublet electronic states. The calculation of the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points Rmin and Rmax 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.