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Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical.
- Source :
-
Journal of Computational Chemistry . 1/30/2009, Vol. 30 Issue 2, p236-242. 7p. 1 Diagram, 3 Charts, 3 Graphs. - Publication Year :
- 2009
-
Abstract
- The multiple-channel reactions SiH3 + SiH(CH3)3 → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range of 200–2400 K. The theoretical three-parameter expression k(T) = 2.44 × 10-23T3.94 exp(-4309.55/T) cm3/(molecule s) is given. Our calculations indicate that hydrogen abstraction channel R1 from SiH group is the major channel because of the smaller barrier height among five channels considered. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009 [ABSTRACT FROM AUTHOR]
- Subjects :
- *CHEMICAL reactions
*MOLECULAR dynamics
*CHEMICAL processes
*ION channels
*HYDROGEN
Subjects
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 30
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 35755487
- Full Text :
- https://doi.org/10.1002/jcc.21047