Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2020
Accessibility information
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