DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane

E. P.F. Lee, J. M. Dyke, Wan Ki Chow, F. T. Chau, Kam Wah Mok

Research output: Journal article publicationJournal articleAcademic researchpeer-review

3 Citations (Scopus)


Benchmark values for the reaction enthalpy (298 K) and the barrier height (0 K) of the reaction, CF3CHFCF3+ F → CF3CFCF3+ HF, have been calculated at state-of-the-art ab initio level to be -34.7 ± 1.0 and -0.9 ± 0.9 kcal/mole, respectively. The B3LYP, BH&HLYP, BB1K, MPW1K, MPWB1K and TPSS1KCIS functionals and the model method, the integrated molecular orbital + molecular orbital (IMOMO) method, have also been used to study this reaction.
Original languageEnglish
Pages (from-to)256-260
Number of pages5
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 9 Jan 2006

ASJC Scopus subject areas

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

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