| Texto completo | |
| Autor(es): |
Kano, Filipe G.
;
de Carvalho, Edson F. V.
;
Ferrao, Luiz F. A.
;
Roberto-Neto, Orlando
;
Machado, Francisco B. C.
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry A; v. N/A, p. 9-pg., 2024-11-29. |
| Resumo | |
The thermal rate constants and H/D kinetic isotope effects (KIEs) of the reactions SiH4 + H -> SiH3 + H2 and SiH4 + CH3 -> SiH3 + CH4 were calculated with the variational transition state theory including multidimensional tunneling corrections (VTST-MT). The omega B97X-D and CCSD(T) methods were employed to compute the barrier height and reaction energy. The omega B97X-D/aug-cc-pVTZ methodology was used to build reaction paths, and the CCSD(T)/CBSQ-5 approach was used to improve the energetics of the stationary points in the calculations of CVT/mu OMT thermal rate constants. For the SiH4 + H pathway, the CVT/mu OMT rate constants and H/D KIEs are in excellent agreement with previous experimental and theoretical calculations; otherwise, for the SiH4 + CH3 pathway, which has few experimental and theoretical data available, it has provided, for the first time, rate constants and kinetic isotope effects using variational transition state theory with multidimensional tunneling corrections. (AU) | |
| Processo FAPESP: | 22/16385-8 - Dispositivos orgânicos emissores de luz, conversores de energia via fissão singleto e materiais híbridos 0D/0D para produção de hidrogênio: abordagem da química computacional |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 19/03729-8 - Desenvolvimento teórico-experimental de materiais energéticos aplicados à propulsão química |
| Beneficiário: | Luiz Fernando de Araújo Ferrão |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |