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Author(s):
Crosby, L.D.;Kurtz, H.A.
Title:
Application of electronic structure and transition state theory: Reaction of hydrogen with silicon radicals
Journal:
Int. J. Quant. Chem.
Volume:
106
Page(s):
3149 - 3159
Year:
2006
Reference type:
Journal article
Squib:
2006CRO/KUR3149-3159
Reaction:
H2 + SiH3 → SiH4 + H·
Reaction order:
2
Temperature:
293 - 633
K
Rate expression:
3.76x10-12 [cm3/molecule s] e-61463 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
Ab initio study, using density functional theory (DFT), with Canonical variational transition state theory (CVT) and small-curvature tunneling (SCT).
MPW1K energies.
Also, CCSD/aug-cc-pVDZ energies and rate constants reported, but not abstracted by NIST.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
T (K) | k(T) [cm3/molecule s] |
293 |
4.15E-23 |
300 |
7.48E-23 |
325 |
4.98E-22 |
350 |
2.53E-21 |
375 |
1.03E-20 |
400 |
3.54E-20 |
425 |
1.05E-19 |
450 |
2.76E-19 |
475 |
6.55E-19 |
500 |
1.43E-18 |
525 |
2.88E-18 |
550 |
5.47E-18 |
575 |
9.81E-18 |
600 |
1.68E-17 |
625 |
2.74E-17 |
633 |
3.19E-17 |
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