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| DOI | 10.1021/ACSEARTHSPACECHEM.0C00251 | ||||
| Año | 2020 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
An accurate determination of the abundances of metal-containing molecules in the interstellar medium or circumstellar gas requires knowledge of molecular data, including the collisional rate coefficients. This work is focused on the study of the collision of the aluminum isocyanide (AlNC) molecule, as well as its isomer AlCN, with para-H2 (j = 0). For the AlNC + H2 and AlCN + H2 complexes, averaged potential energy surfaces are developed from ab initio energies computed at the coupled cluster with the single, double, and perturbative triple excitation level of theory. Such surfaces are used in close-coupling calculations. The rate coefficients at low temperature are compared with those for the collisions with He. The use of the mass scaling procedure is a good approximation in the case of AlCN. However, for the collision with AlNC, a different propensity rule is found between the rates with He and para-H2 (j = 0). Finally, rotational rate coefficients for the lowest 26 rotational levels of both molecules, AlCN and AlNC, by collision with para-H2 (j = 0) are reported.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | URZUA-LEIVA, RODRIGO ANTONIO | Hombre |
Universidad Autónoma de Chile - Chile
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| 2 | Denis-Alpizar, Otoniel | - |
Universidad Autónoma de Chile - Chile
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| Agradecimiento |
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| Support from the project CONICYT/FONDECYT/REGULAR/N°1200732 is gratefully acknowledged. R.U.-L. thanks Prof. François Lique by kindly providing us the AlCN/AlNC + He rate coefficients. |
| Support from the project CONICYT/FONDECYT/REGULAR/No 1200732 is gratefully acknowledged. R.U.-L. thanks Prof. Francois Lique by kindly providing us the AlCN/AlNC + He rate coefficients. |