An ab initio study on the insertion of radon atoms into hypohalous acids

  title={An ab initio study on the insertion of radon atoms into hypohalous acids},
  author={Tingting Shen and Z. Huang and L. Guo and Hongke Wang},
  journal={Inorganica Chimica Acta},
Abstract The noble-gas molecules, HRnOX (X = F, Cl, Br or I), have been investigated by ab initio method. Equilibrium geometry, harmonic and anharmonic frequencies, partial charges and bond orders are calculated. The H–Rn stretching mode is predicted to be the most intense band and has a large anharmonicity. The two-body decomposition reaction is exothermic and lead to products of Rn + HOX, while the three-body decomposition reaction is endothermic with respect to the neutral decomposition… Expand
Theoretical study on the selectivity of the insertion xenon atom into hypohalous acids
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Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis
The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOXExpand
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Structure and stability of xenon insertion compounds of hypohalous acids, HXeOX [X=F, Cl, and Br]: an ab initio investigation.
Energetics as well as geometrical considerations suggests that it may be possible to prepare xenon-inserted hypohalous acids species experimentally similar to that of HXeOH species at low-temperature laser photolysis experiments. Expand
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A coupled cluster composite approach has been used to accurately determine the spectroscopic constants, bond dissociation energies, and heats of formation for the X1(2)II(3/2) states of the halogenExpand
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