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Implications of the (H2O)(n) + CO <-> trans-HCOOH + (H2O)(n-1) (n=1, 2, and 3) reactions for primordial atmospheres of Venus and Earth

Texto completo
Autor(es):
Vichietti, R. M. [1] ; Spada, R. F. K. [2, 3] ; da Silva, A. B. F. [1] ; Machado, F. B. C. [4] ; Haidukel, R. L. A. [1]
Número total de Autores: 5
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP - Brazil
[2] Univ Fed Espirito Santo, Dept Fis, BR-29075910 Vitoria, ES - Brazil
[3] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[4] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: Monthly Notices of the Royal Astronomical Society; v. 475, n. 3, p. 3191-3200, APR 2018.
Citações Web of Science: 2
Resumo

The forward and backward (H2O)(n) + CO <-> HCOOH + (H2O)(n-1) (n = 1, 2, and 3) reactions were studied in order to furnish trustworthy thermochemical and kinetic data. Stationary point structures involved in these chemical processes were achieved at the B2PLYP/cc-pVTZ level so that the corresponding vibrational frequencies, zero-point energies, and thermal corrections were scaled to consider anharmonicity effects. A complete basis set extrapolation was also employed with the CCSD(T) method in order to improve electronic energy descriptions and providing therefore more accurate results for enthalpies, Gibbs energies, and rate constants. Forward and backward rate constants were encountered at the high-pressure limit between 200 and 4000 K. In turn, modified Arrhenius' equations were fitted from these rate constants (between 700 and 4000 K). Next, considering physical and chemical conditions that have supposedly prevailed on primitive atmospheres of Venus and Earth, our main results indicate that 85-88 per cent of all water forms on these atmospheres were monomers, whereas (H2O)(2) and (H2O)(3) complexes would represent 12-15 and similar to 0 per cent, respectively. Besides, we estimate that Earth's and Venus' primitive atmospheres could have been composed by similar to 0.001-0.003 per cent of HCOOH when their temperatures were around 1000-2000 K. Finally, the water loss process on Venus may have occurred by a mechanism that includes the formic acid as intermediate species. (AU)

Processo FAPESP: 14/23714-1 - Cálculos relativísticos de estrutura eletrônica para avaliação de novos conjuntos de funções de base sem prolapso variacional
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 17/07707-3 - Estados excitados e natureza poliradicalar de poliacenos e periacenos
Beneficiário:Francisco Bolivar Correto Machado
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular