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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?

Authors :
L. Zhang
António J. C. Varandas
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