Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 42, Pages 11238-11241Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp907262s
Keywords
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Funding
- United States National Science Foundation [CHE071014]
- U.S. Department of Energy, Basic Energy Sciences [FG02-07ER15884]
- Robert A. Welch Foundation [F-1283]
- Deutsche Forschungsgemeinschaft [DFG GA 370/5-1]
- Fonds der Chemischen Industrie
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The dissociation of the hydrotrioxy (HOOO) radical to OH and 02 has been studied theoretically using coupled-cluster methods. The calculated dissociation energy for the trans-HOOO isomer is 2.5 kcal mol(-1) including zero-point corrections. The minimum energy path to dissociation has been explored and an exit barrier has been revealed, which may help to rationalize the apparent disagreement between theory and experiment on the magnitude of the bond energy.
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