| Texto completo | |
| Autor(es): |
Vieira, Isabela S.
;
Freire, Paulo T. C.
;
Spada, Rene F. K.
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Chemical Physics Letters; v. 815, p. 7-pg., 2023-02-15. |
| Resumo | |
A theoretical study of the reactions CH2CN + CN <-<-<-<-<--> HCN+HCCN, HCN+HCCN <-<-<-<-<--> NCCH2CN and CH2CN + CN <-<-<-<-<--> NCCH2CN was performed to describe elementary reactions to produce NCCH2CN. Kinetic properties were obtained for temperatures from 50 K to 300 K employing electronic structure and chemical kinetics methodologies. The barrier heights are 3.9 kcal center dot mol-1 for the first reaction, 7.6 kcal center dot mol-1 for the second reaction and the third reaction is barrierless. The rate coefficients are, respectively, equal to 1.4 x10-24, 1.9 x10-26 and 7.9 x 10-11 cm3 center dot molecule-1 center dot s-1 at 100 K and present the order of magnitude of 10-16, 10-19 and 10-11 cm3 center dot molecule-1 center dot s-1 at 300 K. (AU) | |
| Processo FAPESP: | 19/07671-4 - Estudo teórico de moléculas em ambientes astrofísicos |
| Beneficiário: | Rene Felipe Keidel Spada |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |