| Full text | |
| Author(s): |
Ferreira, Rhayla Mendes
[1]
;
Roberto-Neto, Orlando
[2]
;
Machado, Francisco B. C.
[3]
;
Spada, Rene F. K.
[4]
Total Authors: 4
|
| Affiliation: | [1] Univ Fed Espirito Santo, Dept Fis, BR-29075910 Vitoria, Espirito Santo - Brazil
[2] Inst Estudos Avancados, Div Aerotermodinam & Hiperson, BR-12228001 Sao Jose Dos Campos, SP - Brazil
[3] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[4] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. 122, n. 28, p. 5905-5910, JUL 19 2018. |
| Web of Science Citations: | 2 |
| Abstract | |
The reaction of methanol (CH3OH) with atomic nitrogen was studied considering three elementary reactions, the hydrogen abstractions from the hydroxyl or methyl groups (R1 and R3, respectively) and the C-O bond break (R2). Thermochemical properties were obtained using ab initio methods and density functional theory approximations with aug-cc-pVXZ (X = T and Q.) basis sets. The minimum energy path was built with a dual-level methodology using the BB1K functional as the low-level and the CCSD(T) as the high-level. This surface was used to calculate the thermal rate constants in the frame of variational transitional state theory considering the tunneling effects. Our results indicate the dehydrogenation of the methyl group (R3) as the dominant path with k(R3) = 7.5 X 10(-27) cm(3).molecule-(1).s(-1) at 300 K. The thermal rate constants were fitted to a modified Arrhenius equation for use in mechanism studies of the methanol decomposition. (AU) | |
| FAPESP's process: | 17/07707-3 - Excited states and biradicalar nature of poliacenes and periacenes |
| Grantee: | Francisco Bolivar Correto Machado |
| Support Opportunities: | Regular Research Grants |