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

@article{Shen2012AnAI,
  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},
  year={2012},
  volume={386},
  pages={68-72}
}
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
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References

SHOWING 1-10 OF 36 REFERENCES
Structure and stability of xenon insertion compounds of hypohalous acids, HXeOX [X=F, Cl, and Br]: an ab initio investigation.
TLDR
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
Model core potential and all-electron studies of molecules containing rare gas atoms.
TLDR
The present calculations show that the radon compound, HRnF, is more stable than compounds of the lighter congeners, and found to be consistent with the periodic trends of the atomic properties of the rare gas atoms. Expand
Radon hydrides: structure and bonding.
TLDR
Quantum chemical calculations, using gradient-correct density functional at the BP86 level in conjunction with TZ2P basis sets, indicate the possibility to identify the radon hydrides in noble-gas matrices. Expand
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions.
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
Predicted compounds of radon with acetylene and water.
TLDR
HRnCCH is found to be kinetically stable at room temperature with its lifetime limited by the lifetime of the radioactive Rn atom, and the significance of compound formation of radon with acetylene and water is discussed. Expand
Neutral rare-gas containing charge-transfer molecules in solid matrices. I. HXeCl, HXeBr, HXeI, and HKrCl in Kr and Xe
Ultraviolet‐irradiation of hydrogen halide containing rare gas matrices yields the formation of linear centrosymmetric cations of type (XHX)+, (X=Ar, Kr, Xe). Annealing of the irradiated doped solidsExpand
Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids
The vibrational spectroscopy and the matrix-site geometries of several novel rare-gas compounds in the matrix environment were computed theoretically, and compared with experiment. Ab initioExpand
Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF
Abstract MP2 and CCSD(T) calculations are used to analyse the structures and vibrational spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Kr, Xe or Rn. We extend the analysis of theExpand
Matrix-isolation and ab initio study of HNgCCF and HCCNgF molecules (Ng = Ar, Kr, and Xe).
TLDR
Three new noble-gas molecules prepared in low-temperature Kr and Xe matrices from the HCCF precursor by UV photolysis and thermal annealing are reported, suggesting a higher stability against dissociation of HNgCCF molecules compared to HngCCH reported previously. Expand
Noble-gas hydrides: new chemistry at low temperatures.
TLDR
The matrix-isolation synthesis of noble-gas hydrides, their spectroscopic and structural properties, and their stabilities are discussed, including the existence of related polymers, aggregates, and even HNgY crystals, and areas that appear promising for further study include the extension of argon chemistry, preparation of new bonds with noble- gas atoms, and studies of radon compounds. Expand
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