Theodore Dibble - Potential Energy Profiles for the N + HOCO Reaction and Products of the Chemically Activated Reactions N + HOCO and H + HOCO

Document created by Theodore Dibble on Aug 22, 2014
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  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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