Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/19294
Title: DFT and AB initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane
Authors: Lee, EPF
Dyke, JM
Chow, WK 
Chau, FT
Mok, DKW 
Issue Date: 2006
Publisher: North-Holland
Source: Chemical physics letters, 2006, v. 417, no. 1-3, p. 256-260 How to cite?
Journal: Chemical physics letters 
Abstract: Benchmark values for the reaction enthalpy (298 K) and the barrier height (0 K) of the reaction, CF3CHFCF3 + F → CF 3CFCF3 + 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.
URI: http://hdl.handle.net/10397/19294
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2005.10.013
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