TY - JOUR
T1 - Modeling of HXeBr in CO2 and Xe environments
T2 - Structure, energetics and vibrational spectra
AU - Cohen, Arik
AU - Tsuge, Masashi
AU - Khriachtchev, Leonid
AU - Räsänen, Markku
AU - Gerber, R. Benny
PY - 2014/2/20
Y1 - 2014/2/20
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84893778299&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.01.021
DO - 10.1016/j.cplett.2014.01.021
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AN - SCOPUS:84893778299
SN - 0009-2614
VL - 594
SP - 18
EP - 22
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -