O + C2H2 -> CO + CH2
k = 6.94E+06 T^2 exp(-1900 cal/mol /RT) cm3/mol s
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SOURCE:
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The overall rate coefficient for O + C2H2 -> Products,
21.
O + C2H2 -> H + HCCO
22.
O + C2H2 -> OH + C2H
23.
O + C2H2 -> CO + CH2,
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is from Michael and Wagner (1990) for the main channels k21 and k23. A
34% branching fraction was used for k(23)/k(23)+k(21).
COMMENTS:
-
The branching fraction for the H atom channel k(21) is uncertain. Laser
photolysis (Huang et al 1994) and molecular beam (Schmoltner et al 1989)
experiments suggest values near 40%. However, many kinetics experiments
(Peeters et al 1986, Frank et al 1986, Michael and Wagner 1990, Boullart
and Peeters 1992, Peeters et al 1994) give H atom yields of up to 85%.
The branching ratio k23/(k21+k23) = 0.34 is from Peeters et al.(1986) and
Frank et al. (1986), and is also the same as an average of 7 studies.
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-
In some target and validation calculations, the k23/k21 branching ratio
was erroneously reversed. Correct computations for experiments sensitive
to these steps showed no significant difference.
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-
REFERENCES:
-
Michael, J.V., and Wagner, A.F. (1990) J. Phys. Chem. 94,
2453.
-
Peeters, J., Schaekers, M., and Vinckier, C. (1986) J. Phys. Chem.
90,
6552.
-
Frank, P., Bhaskaran, K.A., and Just, Th. (1986) 21st Symposium (International)
on Combustion, p. 885.
-
Peeters, J., Boullart, W., and Langhans, I. (1994) Int. J. Chem. Kinet.
26,
869.
-
Boullart, W., and Peeters, J. (1992) J. Phys. Chem. 96, 9810.
-
Schmoltner, A. M., Chu, P. M., and Lee, Y. T. (1989) J. Chem. Phys.
91,
5365.
-
Huang, X., Xing, G., and Bersohn, R. (1994) J. Chem. Phys. 101,
5818.
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Temp delta-S delta-H kf kr Keq
(K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)-----
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300 7.2 -46.7 2.59E+10 6.18E-26 4.20E+35
500 6.5 -47.0 2.57E+11 2.70E-11 9.50E+21
1000 4.9 -48.2 2.67E+12 9.59E+00 4.05E+11
1500 3.8 -49.6 8.24E+12 7.37E+04 1.13E+08
2000 2.9 -51.1 1.73E+13 1.04E+07 1.66E+06
2500 2.2 -52.7 2.97E+13 2.42E+08 1.22E+05
3000 1.6 -54.4 4.55E+13 2.24E+09 2.04E+04
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