ESR and ENDOR Investigation of Interstitial Hydrogen Atoms in Alkali Halides. II. Theoretical Interpretation

A theoretical interpretation of the superhyperfine interactions, the proton hyperfine interaction, and the g‐factor of H centres in KF, KC1, KBr, NaCl, and RbCl is presented. The anisotropic distribution of the hydrogen electron into the lattice is well explained by a wave function which was obtained by orthogonalization of the hydrogen Is function to an internally orthogonal set of crystal ion orbitals. A slight covalency to the nearest halogen neighbours is taken into account. The g‐factor can also be understood on the basis of this wave function, if the electronic as well as the charge transfer excited states are considered. In order to explain the proton hyperfine interaction the influence of van der Waals forces has to be included.