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Chemical Sciences Division
Pei, K.M.; Li, H.Y.|
Direct ab initio dynamics studies of hydrogen abstraction reaction: F + CH3CN -> HF + CH2CN
J. Mol. Struct. (Theochem)
105 - 108
CH3CN + ·F → CH2CN + HF
200 - 2000
2.96x10-14 [cm3/molecule s] (T/298 K)2.12 e3870 [J/mole]/RT
The potential energy surface for the reaction was calculated at the MP2/6-311+ G (d,p) level of theory. Energies along the minimum energy path were improved via QCISD (T) calculations. Thermal rate constants were calculated by a variety of transition state theory (TST) methods for the temperature range 200 - 2000 K. The best of these are the TST with small-curvature tunneling (TST/SCT) and these values are reported.
The units of Table 3 of the paper appear to be incorrectly stated as cm3/mol s instead of cm3/molecule s. The reported 3-parameter fit was calculated at NIST from the data in Table 3 of the paper and fits the reported values within about 4% over the temperature range of 200 - 2000 K.
Calculated rate constants at 300 K are a factor of 88 smaller than the experimental value of 1.25x10-11 cm3 molecule s (K. Hoyermann, J. Seeba, Z. Phys. Chem. 188 (1995) 215). Pei and Li incorrectly cite the experimental value from the above work as 6.14x10-13 cm3/ molecule s.
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Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [cm3/molecule s]|