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.