Rotational States of NH⁺₄in Dilute Solution in Alkali Halide Lattices. III. Calculated Energy Levels of NH⁺₄in KBr

Abstract

The rotational energy levels of NH + 4 in dilute solution in KBr have been calculated for three possible orientations of a tetrahedral ion in an octahedral field. Both tunneling and librational levels have been obtained. It is concluded that the inelastic neutron scattering spectra, which were reported in part I [J. Phys. Soc. Jpn. 52 (1983) 2401], are best accounted for on the basis of C 3v orientation of the NH + 4 ions on the cation lattice sites.