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Author(s):   Zhang, Q.; Gu, Y.; Wang, S.
Title:   Theoretical Investigation of the Kinetics for the Reactions of Atomic Hydrogen with GeH(4-n)Cln (n = 0,1,2,3)
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   3884 - 3890
Year:   2003
Reference type:   Journal article
Squib:   2003ZHA/GU3884-3890

Reaction:   GeHCl3 + H2 + Germanium chloride
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   1.6x10-12 [cm3/molecule s] (T/298 K)1.98 e-1817 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Theoretical analysis provides conclusive evidence that the main process occurring in each case is hydrogen abstraction from the Ge-H bonds. The reaction thermal rate constants for the temperature range 200-3000 K are deduced by canonical variational transition state theory (CVT) with small curvature tunneling (SCT) correction method. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.44E-13
300 7.83E-13
400 1.66E-12
500 2.88E-12
600 4.45E-12
700 6.35E-12
800 8.61E-12
900 1.12E-11
1000 1.41E-11
1100 1.74E-11
1200 2.10E-11
1300 2.50E-11
1400 2.93E-11
1500 3.39E-11
1600 3.89E-11
1700 4.42E-11
1800 4.99E-11
1900 5.59E-11
2000 6.22E-11
2100 6.89E-11
2200 7.59E-11
2300 8.32E-11
2400 9.09E-11
2500 9.89E-11
2600 1.07E-10
2700 1.16E-10
2800 1.25E-10
2900 1.34E-10
3000 1.44E-10