Ab initio investigations of the radical-radical reaction of O( 3P)+C 3H 3

Hohjai Lee, Mi Ja Nam, Jong Ho Choi

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23 Citations (Scopus)

Abstract

We present ab initio calculations of the reaction of ground-state atomic oxygen [O (P3)] with a propargyl (C3 H3) radical based on the application of the density-functional method and the complete basis-set model. It has been predicted that the barrierless addition of O (P3) to C3 H3 on the lowest doublet potential-energy surface produces several energy-rich intermediates, which undergo subsequent isomerization and decomposition steps to generate various exothermic reaction products: C2 H3 +CO, C3 H2 O+H, C3 H2 +OH, C2 H2 +CHO, C2 H2 O+CH, C2 HO+ CH2, and CH2 O+ C2 H. The respective reaction pathways are examined extensively with the aid of statistical Rice-Ramsperger-Kassel-Marcus calculations, suggesting that the primary reaction channel is the formation of propynal (CHCCHO)+H. For the minor C3 H2 +OH channel, which has been reported in recent gas-phase crossed-beam experiments [H. Lee, J. Chem. Phys. 119, 9337 (2003); 120, 2215 (2004)], a comparison on the basis of prior statistical calculations is made with the nascent rotational state distributions of the OH products to elucidate the mechanistic and dynamic characteristics at the molecular level.

Original languageEnglish
Article number044311
JournalJournal of Chemical Physics
Volume124
Issue number4
DOIs
Publication statusPublished - 2006

Bibliographical note

Funding Information:
One of the authors (J.H.C.) would like to thank the KBSI program. Two of the authors (H.L. and M.J.N) are grateful to the support of the BK21 fellowships. This work was financially supported by KOSEF-MOST (NRL, R01-2005-000-10582-0) and Korea Research Foundation Grant (KRF-2004-041-C00166).

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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