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Dynamics of HO2+O3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?
- Source :
- Chemical Physics Letters. 385:409-416
- Publication Year :
- 2004
- Publisher :
- Elsevier BV, 2004.
-
Abstract
- The title reaction is studied for the first time using a global double many-body expansion potential energy surface. The major differences between the calculated and experimental results are: (a) the calculated activation energy is larger than the experimental one; (b) the reaction is predicted to occur exclusively via oxygen abstraction from ozone while it has been suggested from experimental work that hydrogen abstraction accounts for 88–95% of the reactive encounters. This discrepancy in mechanism is tentatively attributed to scrambling reactions, with further theoretical and experimental work being required to clarify pending issues.
Details
- ISSN :
- 00092614
- Volume :
- 385
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........1686e2d918b2d0bad4176deb8055eb99