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Issue 30, 2013
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Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

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Abstract

HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H2O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.

Graphical abstract: Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

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Publication details

The article was received on 01 Mar 2013, accepted on 26 May 2013 and first published on 20 Jun 2013


Article type: Paper
DOI: 10.1039/C3CP50932J
Phys. Chem. Chem. Phys., 2013,15, 12610-12616

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    Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

    E. Tsivion, M. Räsänen and R. B. Gerber, Phys. Chem. Chem. Phys., 2013, 15, 12610
    DOI: 10.1039/C3CP50932J

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