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Author(s):   Zhang, H.; Li, Z.S.; Wu, J.Y.; Liu, J.Y.; Sheng, L.; Sun, C.C.
Title:   Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4
Journal:   Chem. Phys. Lett.
Volume:   409
Page(s):   355 - 361
Year:   2005
Reference type:   Journal article
Squib:   2005ZHA/LI355-361

Reaction:   CH3SiH3 + ·OH → Products
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   5.74x10-12 [cm3/molecule s] (T/298 K)2.61 e3338 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   1) The rate constants for the title reactions are calculated by improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over a wide temperature range 200÷3000 K at the QCISD(T)/6-311++G(3df,3pd)//BH&H-LYP/6-311G(d,p) level. 2) Main product is SiH3CH2 radical.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.51E-11
300 2.23E-11
400 3.38E-11
500 4.94E-11
600 6.96E-11
700 9.46E-11
800 1.25E-10
900 1.60E-10
1000 2.02E-10
1100 2.50E-10
1200 3.04E-10
1300 3.65E-10
1400 4.33E-10
1500 5.09E-10
1600 5.93E-10
1700 6.84E-10
1800 7.84E-10
1900 8.92E-10
2000 1.01E-9
2100 1.14E-9
2200 1.27E-9
2300 1.42E-9
2400 1.57E-9
2500 1.74E-9
2600 1.91E-9
2700 2.10E-9
2800 2.29E-9
2900 2.50E-9
3000 2.72E-9