Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of the ZnF molecule

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation (2s+1 Lambda(+/-)) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance R-e, the harmonic frequency omega(e), the static and transition dipole moment mu, the rotational constant B-e, and the electronic transition energy with respect to the ground state T-e are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A(21) and induced emission B-21(omega) coefficients, as well as the spontaneous radiative lifetime tau(spon), emission wavelength lambda(21), and oscillator strength f(21). The ground state ionicity qionicity and equilibrium dissociation energy D-E,D-e are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.