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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 + H· → 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 |