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Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface
Indexado
WoS WOS:001206759100001
Scopus SCOPUS_ID:85191389962
DOI 10.1039/D3CP05606F
Año 2024
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



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.

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Disciplinas de Investigación



WOS
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Scopus
Sin Disciplinas
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



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

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Financiamiento



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

Muestra la fuente de financiamiento declarada en la publicación.

Agradecimientos



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.

Muestra la fuente de financiamiento declarada en la publicación.