Configuration interaction calculation of the electronic spectra of MgF2:V+2

The ground and excited quartet states of divalent vanadium in a magnesium fluoride host have been determined from Hartree–Fock and configuration-interaction calculations. The potential energy curves for the symmetric stretch of the nearest-neighbor fluoride ions were determined and used to calculate the vibrational energy levels and wave functions. The ground-state absorption bandwidths were calculated from the Franck–Condon overlaps and compared to the experimental low-temperature spectra. The calculated vertical excited-state absorption energies from the first excited state are also found to be in good agreement with recent measurements.