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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 + 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

View full bibliographic record.


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