@article { ISI:000376417300047,
	title = {A Noble-Gas Hydride in a Nitrogen Medium: Structure, Spectroscopy, and Intermolecular Vibrations of HXeBr@(N-2)(22)},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {120},
	year = {2016},
	month = {MAY 19},
	pages = {3372-3379},
	abstract = {Noble-gas hydrides have been extensively studied in noble gas matrices. However, little is known on their stability and properties in molecular hosts. Here, HXeBr in the N-2 environment is modeled at the B3LYP-D level of theory in a complete single shell of 22 N-2 molecules. The system is compared to similar models of HXeBr in CO2 and Xe clusters. The optimized structure of (HXeBr)@(N-2)(22) is of low symmetry and is highly anisotropic. None of the N-2 molecules are freely rotating, and the host molecules are not symmetrically positioned with respect to the HXeBr axis. The axes of the N-2 molecules are nonuniformly distributed. The computed anharmonic H-Xe stretching frequency of HXeBr in the N-2 cluster is in good accord with the experimental value. The soft mode frequencies of the cluster including both intermolecular vibrations and librations, have a broad distribution that ranges from 8.7 to 107 cm(-1). It is expected that these findings and specifically, the single-shell model, may shed light also on the local structure and vibrations of other impurities in a molecular media.},
	issn = {1089-5639},
	doi = {10.1021/acs.jpca.6b01476},
	author = {Cohen, Arik and Gerber, Robert Benny}
}
