Potential energy profiles for the N + HOCO reaction and products of the chemically activated reactions N + HOCO and H + HOCO

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 + H2O.