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): http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFN-50DW3WX-5&_user=7 83137&_coverDate=08%2F10%2F2010&_rdoc=1&_fmt=high&_orig=search&_origin=search&_ s ort=d&_docanchor=&view=c&_searchStrId=1508306192&_rerunOrigin=scholar.google&_a c ct=C000043272&_version=1&_urlVersion=0&_userid=783137&md5=00b8f82be2e30f9290b76 c 9123959f74&searchtype=a