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Home ©NIST, 2013 Accessibility information |
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 |