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J Chem Phys. 2006 Nov 14;125(18):184514.

On theoretical predictions of noble-gas hydrides.

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1
Department of Chemistry, University of Helsinki, P.O. Box 55, FIN-00014, Helsinki, Finland.

Abstract

We discuss the present status and reliability of theoretical predictions of noble-gas hydride molecules. It is shown that the single-reference MP2 calculations can produce a rather inaccurate energy diagram for the formation of noble-gas hydrides, and this may mislead the theoretical predictions. We suggest that the computational dissociation energy of the HY precursors should always be compared with the experimental values as a checkpoint for the computational accuracy. The computational inaccuracy probably explains why some compounds that are stable with the single-reference MP2 method (HArC(4)H, HArC(3)N, and HArCN) did not appear in matrix-isolation experiments, whereas the corresponding compounds with Kr and Xe are known.

PMID:
17115772
DOI:
10.1063/1.2378624
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