English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/14516
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 24 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

A full-configuration interaction "nuclear orbital'' method to study doped 3He(N) clusters (N<=4)

AutorLara Castells, María Pilar de ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Mitrushchenkov, Alexander O.
Palabras claveHelium neutral atoms
Atomic clusters
Configuration interactions
Binding energy
Molecular electronic states
Orbital calculations
[PACS] Electronic and magnetic properties of atomic and molecular clusters
[PACS] Electron correlation calculations for atoms and molecules
[PACS] Molecular ionization potentials, electron affinities, molecular core binding energy
Fecha de publicación8-dic-2006
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 125(22): 221101 (2006)
ResumenAn efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped 3He(N) clusters. The state of each He atom in a given cluster is described by a set of wave-functions which by extention of the quantum-chemistry notation are caller here "nuclear orbitals". The FCI treatment is applied to the calculation of binding energies and helium natural orbitals of 3He(N) ... Br2(X) complexes. In agreement with our previous calculations using a Hartree-Fock approach [Phys. Rev. Lett. 93, 053401 (2004)], in which the He–He interaction is modified at small distances to account for short-range correlation effects, the lowest-energy states of each multiplet are found to be very close in energy. The natural orbital analysis, in turn, indicates the adequacy of the "nuclear orbital" approach in these systems.
Descripción4 pages, 1 figure, 2 tables.-- PACS nrs.: 36.40.Cg; 31.25.-v; 33.15.Ry.
Versión del editorhttp://dx.doi.org/10.1063/1.2403846
URIhttp://hdl.handle.net/10261/14516
DOI10.1063/1.2403846
ISSN0021-9606
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
nuclear_orbital_JChemPhys_2006.pdf93,24 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.