Publication Details (including relevant citation information):
Chemical Physics Letters, volume 495, issue4-6, page 170-174.
This work presents ab initio calculations on the triplet potential energy surface for the N + HOCO reaction and RRKM/Master Equation calculations of the fates of chemically activated species formed in that reaction and in the reaction H + HOCO. Ab initio calculations were carried out at CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ. The fates of chemically activated intermediates are determined for a range of temperatures and pressures. We have shown that the reaction N + HOCO produces OH + NCO as the dominant product (about two-thirds yield). We also show that the major product of the H + HOCO reaction is CO + H<sub>2<sub>O.
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