Predicted stability and structure of (HXeCCH)n (n=2 or 4) clusters and of crystalline HXeCCH.

Ab initio calculations predict the existence of the dimer and tetramer of HXeCCH. The interaction energies are -6.66 and -19.40 kcal mol-1 for the dimer and tetramer, respectively. For both complexes, larger blue shifts of the Xe-H stretching mode are found, while the Xe-C stretching modes are slightly redshifted. The stability and structure of HXeCCH crystals is predicted by density functional theory calculations with periodic boundary conditions. Strong electrostatic interactions are found between the monomers in the crystal. The results are first evidence for the existence of crystalline materials made of a novel class of noble gas molecules.