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Title: An ab initio study on the mechanism of the F+O3 -> FO+O2 reaction: comparative reactivity study along the isoelectronic NH2, OH and F radicals series
Journal: Chem. Phys. Lett.
Volume: 391
Page(s): 195 - 199
Year: 2004
Reference type: Journal article
Squib: 2004PEI/NEB195-199
Reaction:
O3 + ·F → O2 + OF
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Reaction PES was studies using a variety of quantum chemical methods. Single-reference methods yield two-step reaction mechanism; however, milticonfigurational CASSCF PES shows a one-step reaction mechanism. No rate constant values are reported.
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