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| DOI | 10.1021/ACS.JPCA.3C02086 | ||||
| Año | 2023 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The present work is dedicated to the first theoretical study of the rotationally inelastic collisions of Ne with H2O and its isotopologue D2O in an attempt to analyze the effect on the dynamics of H substitution by deuterium. To this aim two new potential energy surfaces are developed. Their quality is tested by computing the bound states of the complexes and comparing them with those most recently reported by other teams. System-specific collisional propensity rules are inferred for these two systems by analyzing the computed state-to-state cross sections at low and higher collision energy. The application of the Alexander parity index propensity rule is also discussed, and the present results are compared with those obtained for the collisions with other noble gases.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | García-Vázquez, Ricardo Manuel | Hombre |
Institut des Sciences Moléculaires - Francia
Universidad de La Habana - Cuba Univ Bordeaux - Francia Univ La Habana - Cuba |
| 2 | Denis-Alpizar, Otoniel | - |
Universidad Autónoma de Chile - Chile
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| 3 | Stoecklin, T. | Hombre |
Institut des Sciences Moléculaires - Francia
Univ Bordeaux - Francia |
| Fuente |
|---|
| ECOS-Sud |
| Agence Nationale de la Recherche |
| Agence Nationale de la Recherche (ANR) |
| ECOS-Sud project |
| French Agence Nationale de la Recherche (ANR-Waterstars) |
| ANR-Waterstars |
| Agradecimiento |
|---|
| This work was supported by the French Agence Nationale de la Recherche (ANR-Waterstars), Contract ANR-20-CE31-0011, and by the ECOS-SUD Project C22E02. Computer time for this study was provided by the Mésocentre de Calcul Intensif Aquitain, which is the computing facility of Université de Bordeaux et Université de Pau et des Pays de l’Adour. |
| This work was supported by the French Agence Nationale de la Recherche (ANR-Waterstars), Contract ANR-20-CE31-0011, and by the ECOS-SUD Project C22E02. Computer time for this study was provided by the Mesocentre de Calcul Intensif Aquitain, which is the computing facility of Universite de Bordeaux et Universite de Pau et des Pays de l'Adour. |