A computational study of the novel metastable compound HSKrH

Ab initio calculations at the MP2/6-311++G(2d,2p) level of theory were performed on the rare-gas containing compound HSKrH. The calculations reveal that the molecule is metastable, with the dissociation energy to the lowest-energy fragmentation products Kr + H2S computed to be about −477 kJ mol−1. A possible transition state was also located for this fragmentation reaction and has a zero-point energy corrected barrier height of about 17 kJ mol−1, which indicates that this novel molecule may be prepared under suitable experimental conditions.