THE DISSOCIATION ENERGY OF THE HOOO RADICAL
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Date
2009
Authors
Varner, M. E.
Vazquez, J.
Harding, M. E.
Stanton, J. F.
Gauss, J.
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The dissociation of the hydrogen trioxyl radical (HOOO) to OH and O$_2$ has been studied theoretically using coupled cluster methods. The calculated dissociation energy for the {\it trans}-HOOO isomer is 2.4 kcal/mol including zero-point corrections. The minimum energy path to dissociation has been explored and an exit barrier has been revealed, thereby rationalizing the apparent disagreement between theory and experiment on the magnitude of the bond energy.
Description
Author Institution: Department of Chemistry, The University of Texas at Austin, TX; Institut fur Physikalische Chemie, Universitat Mainz, Germany