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

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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.

      Address (URL): 83137&_coverDate=08%2F10%2F2010&_rdoc=1&_fmt=high&_orig=search&_origin=search&_s ort=d&_docanchor=&view=c&_searchStrId=1508306192& ct=C000043272&_version=1&_urlVersion=0&_userid=783137&md5=00b8f82be2e30f9290b76c 9123959f74&searchtype=a