Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/57849
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Delgado Téllez, Laura | - |
dc.contributor.author | Valdés, Álvaro | - |
dc.contributor.author | Prosmiti, Rita | - |
dc.contributor.author | Villarreal, Pablo | - |
dc.contributor.author | Delgado Barrio, Gerardo | - |
dc.date.accessioned | 2012-10-11T08:41:50Z | - |
dc.date.available | 2012-10-11T08:41:50Z | - |
dc.date.issued | 2011 | - |
dc.identifier | doi: 10.1063/1.3596604 | - |
dc.identifier | issn: 0021-9606 | - |
dc.identifier.citation | Journal of Chemical Physics 134: 214304 (2011) | - |
dc.identifier.uri | http://hdl.handle.net/10261/57849 | - |
dc.description.abstract | A theoretical study of the potential energy surface and bound states is performed for the ground state of the NeI2 van der Waals (vdW) complex. The three-dimensional interaction energies are obtained from ab initio coupled-cluster, coupled-cluster single double (triple)/complete basis set, calculations using large basis sets, of quadruple- through quintuple-zeta quality, in conjunction with relativistic effective core potentials for the heavy iodine atoms. For the analytical representation of the surface two different schemes, based on fitting and interpolation surface generation techniques, are employed. The surface shows a double-minimum topology for linear and T-shaped configurations. Full variational quantum mechanical calculations are carried out using the model surfaces, and the vibrationally averaged structures and energetics for the NeI2 isomers are determined. The accuracy of the potential energy surfaces is validated by a comparison between the present results and the corresponding experimental data available. In lieu of more experimental measurements, we also report our results/predictions on higher bound vibrational vdW levels, and the influence of the employed surface on them is discussed. © 2011 American Institute of Physics. | - |
dc.description.sponsorship | The authors thank Centro de Calculo (IFF), CTI (CSIC), and CESGA for allocation of computer time. This work has been supported by DGICYT, Spain, Grant No. FIS2010- 18132. | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | - |
dc.rights | openAccess | - |
dc.title | Ab initio characterization of the Ne-I2 van der Waals complex: Intermolecular potentials and vibrational bound states | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1063/1.3596604 | - |
dc.date.updated | 2012-10-11T08:41:50Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Delgado.pdf | 4,82 MB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
21
checked on 09-abr-2024
WEB OF SCIENCETM
Citations
21
checked on 19-feb-2024
Page view(s)
368
checked on 18-abr-2024
Download(s)
483
checked on 18-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.