Quantum force molecular dynamics study of the reaction of O atoms with HOCO

Hua Gen Yu, James T. Muckerman, Joseph S. Francisco

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18 Citations (Scopus)


The reaction of HOCO with O atoms has been studied using a direct ab initio dynamics approach based on the scaling all correlation UCCDD95 (d,p) method. Ab initio calculations point to two possible reaction mechanisms for the O+HOCO→OH+C O2 reaction. They are a direct hydrogen abstraction and an oxygen addition reaction through a short-lived HOC(O)O intermediate. The dynamics results show that only the addition mechanism is important under the conditions considered here. The lifetime of the HOC(O)O complex is predicted to be 172±15 fs. This is typical of a direct and fast radical-radical reaction. At room temperature, the calculated thermal rate coefficient is 1.44× 10-11 cm3 mol-1 s-1 and its temperature dependence is rather weak. The two kinds of reactive trajectories are illustrated in detail.

Original languageEnglish
Article number094302
JournalJournal of Chemical Physics
Issue number9
Publication statusPublished - 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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