| Full text | |
| Author(s): |
Kano, Filipe G.
;
de Carvalho, Edson F. V.
;
Ferrao, Luiz F. A.
;
Roberto-Neto, Orlando
;
Machado, Francisco B. C.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. N/A, p. 9-pg., 2024-11-29. |
| Abstract | |
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) | |
| FAPESP's process: | 22/16385-8 - Organic light emitting devices, energy converters via singlet fission and 0D/0D hybrid materials for hydrogen production: computational chemistry approach |
| Grantee: | Francisco Bolivar Correto Machado |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 19/03729-8 - Theoretical and experimental development of energetic materials applied to chemical propulsion |
| Grantee: | Luiz Fernando de Araújo Ferrão |
| Support Opportunities: | Regular Research Grants |