English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/57849
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
DC FieldValueLanguage
dc.contributor.authorDelgado Tellez, Laura-
dc.contributor.authorValdés, Álvaro-
dc.contributor.authorProsmiti, Rita-
dc.contributor.authorVillarreal, Pablo-
dc.contributor.authorDelgado Barrio, Gerardo-
dc.identifierdoi: 10.1063/1.3596604-
dc.identifierissn: 0021-9606-
dc.identifier.citationJournal of Chemical Physics 134: 214304 (2011)-
dc.description.abstractA 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.sponsorshipThe 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.publisherAmerican Institute of Physics-
dc.titleAb initio characterization of the Ne-I2 van der Waals complex: Intermolecular potentials and vibrational bound states-
dc.description.versionPeer Reviewed-
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Delgado.pdf4,82 MBAdobe PDFThumbnail
Show simple item record

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.