Molecular Structure and Vibrational Spectra of Alkali Halide Dimers

Abstract

The molecular structure and infrared-active vibrational frequencies of alkali-halide dimer molecules have been calculated, assuming an ionic model similar to that used for alkali halide diatomic molecules and crystals. The results of the calculation provide further evidence for the presence of large concentrations of lithium halide dimers. The previous identification of infrared bands with monomeric alkali halides is verified and several alternatives are then suggested for the absence of dimer bands. Some inconsistencies in the dimerization energies obtained from molecular beam studies also become apparent by this treatment.