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- Title
Theoretical study and rate constant calculations for the reactions of SiHX with CF and CH radicals (X = F, Cl).
- Authors
Zhang, Hui; Liu, Ping; Liu, Jing-Yao; Li, Ze-Sheng
- Abstract
Theoretical investigations were carried out on the multi-channel reactions CF + SiHF, CF + SiHCl, CH + SiHF, and CH + SiHCl. Electronic structures were calculated at the MP2/6-311+G(d,p) level, and energetic information further refined by the MC-QCISD (single-point) method. The rate constants for major reaction channels were calculated by the canonical variational transition state theory with small-curvature tunneling correction over the temperature range of 200-1,500 K. The theoretical rate constants were in good agreement with the available experimental data and were fitted to the three parameter expression: k( T) = 2.93 × 10 T exp (−318.68/ T), and k( T) = 3.67 × 10 T exp (−1,414.22/ T), k( T) = 7.00 × 10 T exp (−384.04/ T), k( T) = 6.35 × 10 T exp (−603.18/ T) (in unit of cmmolecules) are given. Our calculations indicate that hydrogen abstraction channel is the major channel due to the smaller barrier height among four channels considered. [Figure not available: see fulltext.]
- Subjects
ELECTRONIC structure; ELECTRONICS; TEMPERATURE; HYDROGEN; ATOMIC structure
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 4, p1515
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-012-1704-9