Molecular Orbitals of the Self-Trapped Holes and the Zero-Field Splitting of the Self-Trapped Excitons in AgCl Crystals

The admixture parameters of the ligand chlorine orbitals in the molecular orbitals of the ground state and excited states of the self-trapped holes in AgCl crystals are estimated from the hyperfine constants and g values of ESR experiments. Using the result of the analysis, the zero-field splitting, D , of the self-trapped exciton (STE) is calculated to be negative. Comparison with the experimental value shows the exchange energy between the hole and the electron in the STE to be ∼5 cm -1 .