Muestra métricas de impacto externas asociadas a la publicación. Para mayor detalle:
| Indexado |
|
||||
| DOI | 10.1039/D3CP05606F | ||||
| Año | 2024 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The HF molecule is considered the main reservoir of fluorine in the interstellar medium (ISM). Also, the interactions of this molecule with the most common atoms and molecules in the ISM have attracted great interest from the astrochemical community. Collisions between HF and helium have recently caused controversy following a study using a two-dimensional SAPT potential energy surface (PES) that exhibited large discrepancies with previous scattering calculations based on more recent ab initio potentials. To address this issue, our current work aims to develop the most precise three-dimensional PES for the HF+He system. We employ the size-consistent CCSD(T) method in conjunction with the aug-cc-pV6Z basis set. The main features of the new PES as well as the bound states of the He-HF complex are compared to the existing data. The new PES is then utilised to conduct close coupling calculations that demonstrate He-HF as a good instance of vibration-rotation near resonant energy transfer. The novel rate coefficients will be accessible via the BASECOL database, and the use of the new PES is advised when describing HF in helium droplets.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Denis-Alpizar, Otoniel | - |
Universidad de Chile - Chile
|
| 2 | Zanchet, Alexandre | - |
CSIC - España
CSIC - Instituto de Fisica Fundamental (IFF) - España |
| 3 | Stoecklin, T. | Hombre |
Univ Bordeaux - Francia
Institut des Sciences Moléculaires - Francia |
| Fuente |
|---|
| Spanish Ministry of Science and Innovation |
| Ministerio de Ciencia e Innovación |
| COST Action |
| supercomputing infrastructure of the NLHPC |
| Oregon Department of Agriculture |
| project Anid/Conicyt/Fondecyt Regular |
| Agradecimiento |
|---|
| 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. Support from the project Anid/Conicyt/Fondecyt Regular/No. 1240102 is gratefully acknowledged (ODA). This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). This project received funding from the Spanish Ministry of Science and Innovation (PID2019-107115GB-C21 and PID2021-122549NB-C21). Finally, the COST action CA21101 (COSY) is also acknowledged. |
| Computer time for this study was provided by the M\u00E9socentre de Calcul Intensif Aquitain which is the computing facility of Universit\u00E9 de Bordeaux et Universit\u00E9 de Pau et des Pays de l'Adour. Support from the project Anid/Conicyt/Fondecyt Regular/No. 1240102 is gratefully acknowledged (ODA). This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). This project received funding from the Spanish Ministry of Science and Innovation (PID2019-107115GB-C21 and PID2021-122549NB-C21). Finally, the COST action CA21101 (COSY) is also acknowledged. |