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

- HXeBr in CO2 and Xe are modelled with a full single layer of CO2 and Xe particles.
- HXeBr occupies a double substitutional site in the preserved Pa3 structure of solid CO2.
- Calculated IR spectra and energetics indicate on strong interactions of HXeBr with CO2.
- HXeBr interacts significantly stronger with CO2 than with the Xe environment.
- The anharmonic H-Xe stretching vibration is in good accord with the experimental data.