Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides
The radical-molecule reaction mechanism of CH3 with NOx (x = 1, 2) has been explored theoretically at the B3LYP/6-311Gd,p and MC-QCISD (single-point) levels of theory. For the singlet potential energy surface (PES) of the CH3 + NO2 reaction, it is found that the carbon to middle nitrogen attack betw...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 8 vom: 15. Juni, Seite 807-17 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |