Modeling of HXeBr in CO₂ and Xe environments: Structure, energetics and vibrational spectra

HXeBr in CO₂ and Xe environments is modeled at the B3LYP-D level of theory, using a full single shell of CO₂ molecules and Xe atoms around the HXeBr molecule. For the CO₂ environment, the optimized structure indicates a double substitutional site in the otherwise approximately preserved structure of solid CO₂. The calculated vibrational spectra and energetic properties indicate strong interactions of HXeBr with the CO ₂ environment, which is significantly stronger than in the case of the Xe environment. The H-Xe stretching frequency obtained by a variant of the anharmonic VSCF method is in good accord with the available experimental data.