Chemical Physics Letters, Vol.395, No.4-6, 182-185, 2004
On the stability of HKrOH: a theoretical study
To provide further insight into the issue of stability of HKrOH, reaction paths for decomposition processes HKrOH --> Kr + H2O and HKrOH --> H + Kr + OH are studied using ab initio electronic structure methods. The results show that HKrOH molecule is energetically unstable with respect to the Kr + H2O and H + Kr + OH dissociation products. However, it is separated by a significant energy barrier from Kr + H2O (similar to35 kcal/mol) and by a much lower barrier from H + Kr + OH (similar to3 kcal/mol). Thus, theoretical studies show that HKrOH is kinetically stable with respect to the HKrOH --> Kr + H2O channel of decomposition, but its stability with respect to H + Kr + OH is marginal. The low barrier for the HKrOH --> H + Kr + OH process (which leads to a high probability of HKrOH dissociation to H + Kr + OH) and the relatively high barrier (similar to25 kcal/mol) for the reverse reaction (H + Kr + OH --> HKrOH) seem to be responsible for the fact that HKrOH (unlike HKrF) has not been observed experimentally. Published by Elsevier B.V.