Bonding of xenon hydrides.

  title={Bonding of xenon hydrides.},
  author={Nancy Perez-Peralta and Rosalba Ju{\'a}rez and Erick Cerpa and F. Bickelhaupt and G. Merino},
  journal={The journal of physical chemistry. A},
  volume={113 35},
We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All model systems HXeY studied here are bound equilibrium structures, but they are also significantly destabilized with respect to Xe and HY. We have analyzed the bonding in HXeY in order to arrive at a simple picture that explains the main trends in stability. 
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