English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/14510
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Doped helium clusters analyzed through quantum chemistry methods

AutorLara Castells, María Pilar de ; Prosmiti, Rita ; López Durán, David; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Gianturco, Franco Antonio; Jellinek, J.
Palabras claveDoped helium clusters
Quantum chemistry methods
Spectral simulations
Fecha de publicación18-jun-2007
EditorJohn Wiley & Sons
CitaciónInternational Journal of Quantum Chemistry 107(14): 2902-2921 (2007)
ResumenA quantum-chemistry-like methodology developed recently to study molecules solvated in atomic clusters is reviewed, and the results of its application to diatomic molecules immersed in helium clusters are presented and discussed. The methodology is based on treating the atoms of the solvent cluster as the "electrons" and the solvated molecule ("BC") as a structured "nucleus" of the combined solvent-solute system. The "electron"-"electron" and "electron"-"nucleus" interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The "intranuclear" (intramolecular) energy is mimicked by a parametrized pair potential energy function. The methodology furnishes the wave functions, and thereby it allows for computation of the infrared or Raman spectra of the solvated molecules. The computed spectra are then compared with the measured ones. In agreement with the experimental observations, the computed spectra of the solvated molecule show considerable differences depending on whether the solvent cluster is comprised of pure bosonic (4He), pure fermionic (3He), or both bosonic and fermionic helium atoms. The differences in the spectra are explained in terms of the differences in the spin-statistics of the solvent clusters. The bosonic vs fermionic nature of the solvent is also reflected in the selection rules. In the case of a polar molecule, the Q-branch of the spectrum is forbidden when the molecule is solvated in a bosonic cluster, and it becomes allowed when the solvent is a fermionic cluster.
Descripción20 pages, 8 figures, 3 tables.-- Issue title: "Proceedings from the Eleventh European Workshop on Quantum Systems in Chemistry and Physics"; Oleg Vasyutinskii, Jean Maruani, Piotr Piecuch, Gerardo Delgado-Barrio and Stephen Wilson, eds.
Versión del editorhttp://dx.doi.org/10.1002/qua.21446
URIhttp://hdl.handle.net/10261/14510
DOI10.1002/qua.21446
ISSN0020-7608
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 

Artículos relacionados:


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