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Table 2

List of reactions having a barrier, with the forward, backward activation barriers, the imaginary frequency of the transition state, the transmission probabilities computed with the Eckart model and the square barrier method (using a barrier width of 1 Å).

Reactions Probability type Vf (K) Vb (K) νS Pr,Eckart Pr,square Reference
OH + H2  →  H2O + H Eckart 2935 10 209  −1293 4.07(−07) 1.49(−13) 1
OH + HD  →  H2O + D Eckart 2855 9396  −1259 3.62(−07) 7.91(−16) 1
OH + HD  →  HDO + H Eckart 3051 10 508  −970.4 1.00(−09) 2.44(−16) 1
OH + D2  →  HDO + D Eckart 3026 9556  −955.3 8.07(−10) 8.02(−18) 1
OD + H2  →  HDO + H Eckart 2789 10 246  −1293 8.74(−07) 2.88(−13) 1
OD + HD  →  D2O + H Eckart 2900 10 871  −970.1 2.81(−09) 5.2(−16) 1
OD + HD  →  HDO + D Eckart 2703 9736  −1258 7.99(−07) 1.76(−15) 1
OD + D2  →  D2O + D Eckart 2870 10 338  −955.1 2.26(−09) 7.03(−18) 1
H2O2 + H  →  H2O + OH Eckart 2508 36 358  −1054 1.37(−07) 1.18(−08) 2
H2O2 + D  →  HDO + OH Eckart 2355 37 118  −843.7 5.54(−09) 8.83(−12) 2
HDO2 + H  →  HDO + OH Eckart 2523 36 239  −1053 1.23(−07) 1.17(−08) 2
HDO2 + H  →  H2O + OD Eckart 2524 36 063  −1053 1.22(−07) 1.17(−08) 2
HDO2 + D  →  HDO + OD Eckart 2369 36 822  −846.6 5.28(−09) 8.66(−12) 2
HDO2 + D  →  D2O + OH Eckart 2367 37 023  −846.1 5.29(−09) 8.66(−12) 2
D2O2 + H  →  HDO + OD Eckart 2540 35 938  −1052 1.08(−07) 1.17(−08) 2
D2O2 + D  →  D2O + OD Eckart 2384 36 721  −842.9 4.28(−09) 8.49(−12) 2
CO + H  →  HCO Eckart 1979 8910  −793.6 1.92(−07) 1.83(−08) 3
CO + D  →  DCO Experiments 1.92(−08) 1.83(−09) 4
H2CO + H  →  CH3O Experiments 9.60(−08) 9.15(−09) 4
H2CO + D  →  CH2DO Experiments 9.60(−09) 9.15(−10) 5
H2CO + D  →  HCO + HD Experiments 9.31(−08) 8.88(−09) 4
H2CO + D  →  HDCO + H Experiments 9.31(−08) 8.88(−09) 4
HDCO + H  →  CH2DO Experiments 1.11(−07) 1.06(−09) 4
HDCO + D  →  CHD2O Experiments 1.11(−07) 1.06(−09) 5
HDCO + H  →  HCO + HD Experiments 1.54(−07) 1.46(−08) 5
HDCO + D  →  DCO + HD Experiments 9.31(−08) 8.87(−09) 5
HDCO + D  →  D2CO + H Experiments 9.31(−08) 8.87(−09) 5
D2CO + H  →  CH2DO Experiments 1.27(−07) 1.21(−08) 4
D2CO + D  →  CD3O Experiments 1.27(−08) 1.21(−09) 5
D2CO + H  →  DCO + HD Experiments 7.30(−08) 6.95(−09) 4
CH3OH + D  →  CH2OH + HD Experiments 2.88(−07) 2.75(−08) 4
CH2DOH + D  →  CHDOH + HD Experiments 1.92(−07) 1.83(−08) 4
CHD2OH + D  →  CD2OH + HD Experiments 1.50(−07) 1.43(−08) 4
CH3OD + D  →  CH2OD + HD Experiments 2.88(−07) 2.75(−08) 5
CH2DOD + D  →  CHDOD + HD Experiments 1.92(−07) 1.83(−08) 5
CHD2OD + D  →  CD2OD + HD Experiments 1.50(−07) 1.43(−08) 5

Notes. The probability type refers to the method used for computing the probability. “Experiments” means that the transmission probability is deduced from the CO+H reaction by considering the relative rates experimentally measured by Hidaka et al. (2009) (see TCK12b for more details).

References. 1) Nguyen et al. (2011), 2) this work. 3) Peters et al. (2012), 4) Hidaka et al. (2009), 5) Taquet et al. (2012b).

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