Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/72358
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Global potential energy surfaces for the H+ 3 system. Analytical representation of the adiabatic ground-state 11A′ potential |
Autor: | Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Tablero, César; Sanz, Cristina; Paniagua, Miguel | Fecha de publicación: | 2000 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 112: 1240- 1254 (2000) | Resumen: | Adiabatic global potential energy surfaces, for singlet and triplet states of A′ and A″ symmetries, were computed for an extensive grid for a total of 8469 conformations of H+ 3 system at full configuration interaction ab initio level and using an extended basis set that has also been optimized for excited states. An accurate (root-mean-square error lower than 20 cm-1) global fit to the ground-state potential is obtained using a diatomics-in-molecules approach corrected by several symmetrized three-body terms with a total of 96 linear parameters and 3 nonlinear parameters. This produces an accurate global potential which represents all aspects of ground-state H+ 3 including the absolute minimum, the avoided crossing and dissociation limits, satisfying the correct symmetry properties of the system. The rovibrational eigenstates have been calculated up to total angular momentum J=20 using hyperspherical coordinates with symmetry adapted basis functions. The infrared spectra thus reproduced is within 1 cm-1 with respect to the experimental values for several transitions. © 2000 American Institute of Physics. | URI: | http://hdl.handle.net/10261/72358 | DOI: | 10.1063/1.480539 | Identificadores: | doi: 10.1063/1.480539 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Aguado.pdf | 498,47 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
107
checked on 27-mar-2024
WEB OF SCIENCETM
Citations
107
checked on 22-feb-2024
Page view(s)
349
checked on 22-abr-2024
Download(s)
322
checked on 22-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.