An ab initio study of the singlet potential-energy surface for the reaction of NO3 with HO2
UNSPECIFIED. (1998) An ab initio study of the singlet potential-energy surface for the reaction of NO3 with HO2. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 94 (10). pp. 1379-1384. ISSN 0956-5000Full text not available from this repository.
The geometries of transition states and intermediates on the singlet potential-energy surfaces for the reactions NO, + HO2 --> OH + NO2 + O-2 (1) and NO3 + HO2 --> HNO3 + O-2 (2) have been optimised in MP2 calculations with a 6-31G* basis set. Energetics have been derived from single point MP4/6-311G** calculations at the MP2/6-31G* geometries. Reaction (1) proceeds without an overall activation barrier other than the reaction endothermicity via three O2NO ... OOH rotational isomers. Reaction (2), which is exothermic, has no overall activation energy and involves hydrogen atom transfer in a NO3 ... HO2 complex which then yields products via a HNO3 ... O-2 adduct. No evidence was found for a cyclic transition state.
|Item Type:||Journal Article|
|Subjects:||Q Science > QD Chemistry
Q Science > QC Physics
|Journal or Publication Title:||JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS|
|Publisher:||ROYAL SOC CHEMISTRY|
|Date:||21 May 1998|
|Number of Pages:||6|
|Page Range:||pp. 1379-1384|
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