Theoretical calculation of the low-lying sextet electronic states of CrF molecule

The potential energy curves have been investigated for the 12 lowest sextet electronic states in the 2s+1Λ(±) representation below 53,000 cm−1 of the molecule CrF via CASSCF and MRCI (single and double excitation with Davidson correction) calculations. Seven electronic states have been studied theoretically for the first time. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated for the considered electronic states up to the vibrational level v = 39. The comparison of these values to the theoretical and experimental results available in the literature shows a good agreement.