paper20143

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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