title: On theoretical predictions of noble-gas hydrides.
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.
authors.affiliation: Department of Chemistry, University of Helsinki, P.O. Box 55, FIN-00014, Helsinki, Finland.
authors.forename: Antti
authors.initials: A
authors.lastname: Lignell
authors.forename: Leonid
authors.initials: L
authors.lastname: Khriachtchev
authors.forename: Jan
authors.initials: J
authors.lastname: Lundell
authors.forename: Hanna
authors.initials: H
authors.lastname: Tanskanen
authors.forename: Markku
authors.initials: M
authors.lastname: Räsänen