Published August 1, 2013
| Supplemental Material
Journal Article
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Criegee Intermediates React with Ozone
Abstract
We have investigated the reaction of the one-carbon stabilized Criegee intermediate (H_2COO, formaldehyde oxide) with ozone, theoretically, using high level coupled cluster ab initio methods. Key to the reactivity of the Criegee intermediate with ozone is the strongly exothermic formation of an intermediate consisting of five oxygen and one carbon atoms (H_2CO_5) in a six-membered ring structure. This intermediate proceeds via a spin-allowed route over two transition states with low energy barriers to form molecular oxygen and formaldehyde. The reaction may contribute to the loss of these biradicals in the atmosphere.
Additional Information
© 2013 American Chemical Society. Received: June 11, 2013; Accepted: July 18, 2013; Published: July 18, 2013. We are grateful to Rasmus Faber and Sten Rettrup for helpful discussions. We thank The Danish Council for Independent Research - Natural Sciences, NASA (NNX08AD29G), and the NSF (ATM-0934408) for funding and the Danish Center for Scientific Computing (DCSC) and CSC Finland for computer resources.Attached Files
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Additional details
- Eprint ID
- 41027
- Resolver ID
- CaltechAUTHORS:20130830-104625702
- Danish Council for Independent Research-Natural Sciences
- NNX08AD29G
- NASA
- ATM-0934408
- NSF
- Created
-
2013-08-30Created from EPrint's datestamp field
- Updated
-
2021-11-10Created from EPrint's last_modified field
- Caltech groups
- Division of Geological and Planetary Sciences