Abstract
Ab initio calculations at the UMP2/cc-pVTZ level were used to determine the stationary points of fluoroformyloxyl (FCO2(C2V)) with atomic hydrogen reaction on both singlet and triplet potential energy surfaces. One intersystem crossing has been found between triplet and singlet potential energy surfaces. Calculations reveal that the FCO2(C2V)+H reaction can progress on both singlet and triplet potential energy surfaces by the attack of atomic hydrogen to O–atom of FCO2(C2V) molecule to form the main products of OH+FCO and HF+CO2. The intersystem crossing has a negligible role in the reaction mechanism of FCO2(C2V)+H.
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