Comment on 'Prediction of a metastable compound: HKrOH' by S.A.C. McDowell, Phys. Chem. Chem. Phys., 2003, 5, 1530

摘要

The author predicts a novel krypton-containing molecule formed from water and a krypton atom, HKrOH, based on quantum chemical B3LYP, MP2, and QCISD calculations.~1 The molecule was proven to be a local minimum structure by frequency analysis and it was suggested that this species could be realised experimentally as well.