Theory of the Self-Trapped Hole in CaF2

Abstract

Using a classical calculation of the lattice-distortion and polarization energies along with the self-consistent-field molecular-orbital (SCF-MO) results for the energies of ${\mathrm{F}}_{2}^{\ensuremath{-}}$, the configurational coordinate potential curves are obtained for the ground and excited states of the ${V}_{K}$ center in Ca${\mathrm{F}}_{2}$. From these curves, the optical-absorption frequencies and widths are determined, and the hyperfine constants, calculated with the SCF-MO wave functions, are given for the internuclear distance corresponding to the minimum of the ground-state potential curve. The results are compared with experiment, and the similarities between Ca${\mathrm{F}}_{2}$ and LiF are noted.