| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384016 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠In the current Letter, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. ⺠We calculate the enthalpies of formation involving organic reactants using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. ⺠We conclude that the BMK functional performs best for the selected organic molecules. ⺠Insights for the way in which various chemical species influence surface polymerization.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jasmine D. Crenshaw, Simon R. Phillpot, Nedialka Iordanova, Susan B. Sinnott,