A potential energy function for the hydroperoxyl radical

William J. Lemon, William L. Hase

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


A switching function formalism is used to derive an analytic potential energy surface for the O + OH ⇄ HO2 ⇄ H + O2 reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for highly excited HO2 are performed on this surface. From these trajectories quasi-periodic eigentrajectories are found for vibrational levels near the HO2 dissociation threshold with small amounts of quanta in the OH stretch mode and large amounts of quanta in the OO stretch mode.

Original languageEnglish
Pages (from-to)1596-1602
Number of pages7
JournalJournal of physical chemistry
Issue number6
StatePublished - 1987


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