Prediction of a metastable compound: HKrOH

Abstract

Ab initio calculations at the B3LYP, MP2 and QCISD levels of theory were perfomed on the rare-gas containing compound HKrOH. The calculations reveal that the molecule is metastable, with the dissociation energy to the lowest energy fragmentation products Kr + H₂O computed to be −598 kJ mol⁻¹ at the QCISD level. A possible transition state was also computed for the fragmentation reaction with a zero-point energy corrected barrier height of 29 kJ mol⁻¹, which raises the possibility that this novel molecule could be prepared and characterised experimentally.