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Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X= F, Cl, Br, and I)


Hossein Tavakol • Akram Mollaei-Renani


Struct Chem (2014) 25:1013–1022
DOI 10.1007/s11224-013-0373-3
Abstract The optimized geometries, molecular properties,
and stabilities of new noble gas molecules, XXeOH
(X = F, Cl, Br, and I), were studied using CCSD, MP2,
CAM-B3LYP, and WB97XD methods and large basis sets.
All XXeOH molecules showed equilibrium structures with
Cs symmetry. The results also showed that some bonds in
XXeOH could be presented as a typical ionic bond. An
alteration in ion-pair character was observed for IXeOH,
showing two OH2 and IXe1 parts, while in other molecules,
they could be presented as XeOH1 and X2. Two
decomposition routes were proposed for these molecules
that showed high exothermic reactions. However, despite
their low thermodynamic stabilities, their decomposition
rate constants were small and all molecules (except
BrXeOH) had high kinetic stabilities, indicating the possibility
for identification and characterization of these
molecules. However, in addition to the calculation of their
vibrational frequencies, NBO atomic charges, and hybridizations,
the bonding properties of XXeOH molecules were
studied by AIM calculations (to calculate electron densities,
bond elipticities, and Laplacian of electron densities)
and second-order intramolecular perturbation energies
using NBO calculations. Moreover, the ease of formations
and relative stabilities of XXeOH molecules were compared
using heats of formations, Gibbs free energies of
formations and isodesmic reactions. These calculations
showed that the stability of XXeOH molecules was
decreased from F to I.


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