Ab initio and RRKM studies of the reactions of C, CH, and 1CH2 with acetylene

Renee Guadagnini, George C Schatz, Stephen P. Walch

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We present ab initio calculations of geometries, energies, and normal mode frequencies for complexes and saddle points along the minimum energy reaction path for the reaction C + HCCH → C3H2 → C3H + H. We also present ab initio calculations along the minimum energy reaction path in the entrance channel for the reactions C + HCCH, CH + HCCH, and 1CH2 + HCCH. These results and those presented earlier by Walch1 are used to calculate rate constants for the reactions of C, CH, and 1CH2 with acetylene, using variational RRKM theory. The rate constants obtained agree well with experimental results for all three reactions. Unimolecular lifetimes for intermediate complexes associated with each reaction path are also presented. Among the more stable C3 isomers are propargyl and propargylene, which have lifetimes of 25 and 1900 ps, respectively, under thermal reaction conditions.

Original languageEnglish
Pages (from-to)5857-5866
Number of pages10
JournalJournal of Physical Chemistry A
Issue number29
Publication statusPublished - Jul 16 1998


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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