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Ab initio and kinetic calculations for the reactions of Cl with SiH(n)Cl(4-n) (n=1,2,3,4).
- Source :
-
The Journal of chemical physics [J Chem Phys] 2004 Oct 08; Vol. 121 (14), pp. 6738-42. - Publication Year :
- 2004
-
Abstract
- The direct hydrogen abstraction reactions of Cl atom with SiH(n)Cl(4-n) (n=1,2,3,4) have been studied systematically using ab initio molecular orbital theory. Geometries have been optimized at the MP2 level with 6-311+G(d) basis set, QCISD(T)/6-311+G(d,p) has been used in the final single point energy calculation. The kinetic calculations of these reactions have been explored using the canonical variational transition (CVT) state theory method with small-curvature tunneling (SCT) effect correction over the temperature range of 200-2000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior and three-parameter rate-temperature formulas have been fitted for the reactions of Cl with SiH4, SiH3Cl, SiH2Cl2, and SiHCl3, respectively (in unit of cm(3) molecule(-1) s(-1)). The calculated CVT/SCT rate constants are in agreement with the available experimental values.
Details
- Language :
- English
- ISSN :
- 0021-9606
- Volume :
- 121
- Issue :
- 14
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 15473729
- Full Text :
- https://doi.org/10.1063/1.1788651