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Reactions of SiCl2 and SiHCl with H and Cl AtomsCalculations have been carried out for the reaction of SiCl2 and SiHCl with H and Cl atoms. In each case, the stationary point geometries and harmonic frequencies were characterized using CASSCF/derivative methods and the cc-pVDZ basis set. Accurate energetics were obtained by combining the CCSD(T) results using the a-cc-pVTZ basis set with an extrapolation to the basis set limit using the a-cc-pVDZ, a-cc-pVTZ, and a-cc-pVQZ basis sets at the MP2 level. The geometries, energetics, and harmonic frequencies were used to obtain rate constants using conventional transition state theory or a Gorin-like model. In each case we find direct abstraction pathways compete with an addition elimination pathway. In the case of SiClH + H the two direct pathways are H abstraction which is barrierless and Cl abstraction with a barrier of 13.5 kcal/mol, while the addition elimination process has a barrier of 26.9 kcal/mol. In the case of SiCl2 + H the direct pathway is Cl abstraction with a barrier of 16.4 kcal/mol, while the addition elimination pathway has a barrier of 29.6 kcal/mol. In the case of SiClH + Cl the direct pathway is H abstraction which is barrierless and the addition elimination pathway has a barrier of 2.0 kcal/mol.
Document ID
20020054348
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Walch, Stephen P.
(NASA Ames Research Center Moffett Field, CA United States)
Dateo, C. E.
(NASA Ames Research Center Moffett Field, CA United States)
Date Acquired
August 20, 2013
Publication Date
May 3, 2001
Subject Category
Solid-State Physics
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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