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

Abstract

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) 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 Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,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.