| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6592614 | Chemical Engineering Science | 2012 | 10 Pages |
Abstract
⺠Reaction mechanism and kinetics of CH3+MCH are studied using quantum computation. ⺠Nine transition structures are identified for the CH3+MCH reaction. ⺠Torsional modes are included in the calculation of rate constants. ⺠Estimate 3-parameter Arrhenius equation of each channel in a wide temperature range. ⺠Temperature-dependent branching ratio for each reaction channel is determined.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Yulei Guan, Bolun Yang,