Kinetic study for the unimolecular dissociation of CF3H: RRKM and PST calculations on an ab initio potential energy surface

Dong Nam Shin, Yong Sim Yoo, Chul Woong Park, Jae Won Hahn, Kihyung Song

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5 Citations (Scopus)

Abstract

Unimolecular dissociations of CF3H into (1) CF2(1A1) + HF, (2) CF3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), (2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respectively. RRKM and PST calculations show that the reaction rate for channel (1) is significantly faster than that for channel (2) at low energy. As the internal energy increases, channel (2) becomes important and, at energies greater than 7.0 eV, competes with channel (1). These results are consistent with recent experimental observations.

Original languageEnglish
Pages (from-to)613-619
Number of pages7
JournalChemical Physics Letters
Volume258
Issue number5-6
DOIs
Publication statusPublished - 1996 Aug 23

All Science Journal Classification (ASJC) codes

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

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