NIST Chemical Kinetics Database

Author(s):   Wu, Y.; Ding, Y.-h.; Li, S.-m.; Li, Z.-s.; Sun, C.-c.
Title:   Direct Ab Initio Dynamics Study on the Reaction Paths and Rate Constants of Hydrogen Atoms with Methylgermanes GeH₃CH₃ and GeH₂(CH₃)2
Journal:   Chem. Phys. Lett.
Volume:   351
Page(s):   267 - 274
Year:   2002
Reference type:   Journal article
Squib:   2002WU/DIN267-274

Reaction:   CH₃GeH₃ + H· → H₂ + *GeH₂CH₃
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   9.46x10^-12 [cm³/molecule s] (T/298 K)^1.82 e^{-5745 [J/mole]/RT}
Category: Theory
Data type:   Ab initio
Comments:   MP2/6-31+G(d) geometries frequencies. MP4/6-311+G(3df,2p) energies. Transition state has Ge-H-H collinear. Rate constants calculated using Truhlars Polyrate program with a tunneling correction CVT/SCT (canonical variational transition state theory / small curvature tunneling).

Calculated rate expression is 4-6 lower than experimental values

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
200	1.45E-13
300	9.57E-13
400	2.87E-12
500	6.08E-12
600	1.07E-11
700	1.66E-11
800	2.40E-11
900	3.27E-11
1000	4.28E-11
1100	5.42E-11
1200	6.69E-11
1300	8.08E-11
1400	9.60E-11
1500	1.13E-10
1600	1.30E-10
1700	1.49E-10
1800	1.69E-10
1900	1.90E-10
2000	2.13E-10