| Full text | |
| Author(s): |
Vichietti, R. M.
[1]
;
Spada, R. F. K.
[2]
;
da Silva, A. B. F.
[3]
;
Machado, F. B. C.
[1]
;
Haiduke, R. L. A.
[3]
Total Authors: 5
|
| Affiliation: | [1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[2] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[3] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, CP 780, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES; v. 245, n. 1 NOV 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
The forward and reverse H2O + HCN HCONH2 global reactions were studied along temperatures from 200 to 4000 K. Equilibrium geometries and vibrational frequencies were obtained from calculations at the Coupled Cluster theory with single and double excitations (CCSD)/cc-pVDZ level; whereas enthalpies, Gibbs energies, and thermal rate constants were achieved by means of the CCSD(T)/CBS//CCSD/cc-pVDZ combined treatment. The estimates performed considering physical and chemical conditions proposed for the primitive atmosphere of Earth indicate that the formamide concentration might be 3.0?4.4 times larger than the one for HCN at 700 K, suggesting that this forward gas phase reaction could provide an efficient production route for formamide during an age just before the formation of early oceans. This route is also considerably fast once the chemical equilibrium is attained in some decades at this temperature. In short, our research reinforces that more complex organic compounds, such as formamide, could be synthetized in the Earth?s primordial atmosphere, even considering a neutral atmosphere scenario composed mainly by H2O, CO2, and some N-2. (AU) | |
| FAPESP's process: | 19/07671-4 - Theoretical study of molecules in astrophysical environments |
| Grantee: | Rene Felipe Keidel Spada |
| Support Opportunities: | Regular Research Grants |
| 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 |
| FAPESP's process: | 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets |
| Grantee: | Roberto Luiz Andrade Haiduke |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 18/05691-5 - Application of quantum chemistry methods in the study of possible routes for formation of small molecular systems in different astrophysical environments |
| Grantee: | Rafael Mario Vichietti |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium |
| Grantee: | Roberto Luiz Andrade Haiduke |
| Support Opportunities: | Regular Research Grants |