Back to Search
Start Over
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical.
- Source :
-
Theoretical Chemistry Accounts: Theory, Computation, & Modeling . May2008, Vol. 119 Issue 5/6, p445-451. 7p. 2 Diagrams, 2 Charts, 3 Graphs. - Publication Year :
- 2008
-
Abstract
- Theoretical investigations are carried out on the reaction multi-channel CH3COCH3 + Cl (R1) and CH3 COCH3 + CH3 (R2) by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the BMC–CCSD (single-point) level. The rate constants are calculated by the improved canonical variational transition state theory (ICVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200–3,000 K. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k 1 = 3.08 × 10−17 T 2.03exp(−32.96/ T) and k 2 = 1.61 × 10−23 T 3.53 exp(−3969.51/ T) cm3molecule−1s−1. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1432881X
- Volume :
- 119
- Issue :
- 5/6
- Database :
- Academic Search Index
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 31429052
- Full Text :
- https://doi.org/10.1007/s00214-007-0402-7