| Autor: |
Spada, Rene F.K., Ferrão, Luiz F.A., Cardoso, Daniely V.V., Roberto-Neto, Orlando, Machado, Francisco B.C. |
| Jazyk: |
angličtina |
| Zdroj: |
Chemical Physics Letters. :37-42 |
| ISSN: |
0009-2614 |
| DOI: |
10.1016/j.cplett.2012.12.011 |
| Popis: |
Thermochemical and kinetics properties of the hydrogen abstraction and addition processes of the trans-N2H2+N reaction were computed using high-level ab initio and DFT approximation methods with aug-cc-pVXZ (X=T,Q) basis set. The CCSD (T)/CBS//BB1K/aug-cc-pVTZ results for classical barrier height are 13.1 and 15.0kcal/mol for the abstraction and addition reactions, respectively. The thermal rate constants were calculated using the dual-level direct dynamics by variational transition state theory with the BB1K potential energy surface and thermochemical properties corrected with the CCSD (T)/CBS//BB1K/aug-cc-pVTZ results. The rate constants calculated show that the variational and tunneling effects play a relevant role only for the abstraction reaction. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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