English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/112238
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 6 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

Energetics and solvation structure of a dihalogen dopant (I2) in 4He clusters

Autor Pérez de Tudela, Ricardo ; Barragán, Patricia ; Valdés, Álvaro ; Prosmiti, Rita
Fecha de publicación 28-may-2014
EditorAmerican Chemical Society
Citación The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 6492- 6500 (2014)
ResumenThe energetics and structure of small HeNI2 clusters are analyzed as the size of the system changes, with N up to 38. The full interaction between the I2 molecule and the He atoms is based on analytical ab initio He-I2 potentials plus the He-He interaction, obtained from first-principle calculations. The most stable structures, as a function of the number of solvent He atoms, are obtained by employing an evolutionary algorithm and compared with CCSD(T) and MP2 ab initio computations. Further, the classical description is completed by explicitly including thermal corrections and quantum features, such as zero-point-energy values and spatial delocalization. From quantum PIMC calculations, the binding energies and radial/angular probability density distributions of the thermal equilibrium state for selected-size clusters are computed at a low temperature. The sequential formation of regular shell structures is analyzed and discussed for both classical and quantum treatments. © 2014 American Chemical Society.
Descripción 9 pags.; 6 figs.; 3 tabs.
Versión del editorhttp://dx.doi.org/10.1021/jp502994g
URI http://hdl.handle.net/10261/112238
DOI10.1021/jp502994g
Identificadoresdoi: 10.1021/jp502994g
issn: 1520-5215
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.