English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/97943
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Optical absorption spectra of V+4 isomers: One example of first-principles theoretical spectroscopy with time-dependent density functional theory

AutorMartínez, José I. ; Castro, Alberto; Rubio, Angel; Alonso, J. A.
Palabras claveVanadium
Optical spectrum
Fecha de publicación2006
EditorAmerican Scientific Publishers
CitaciónJournal of Computational and Theoretical Nanoscience 3(5): 761-766 (2006)
ResumenWe have calculated the optical absorption spectrum of four isomers of the ionized Vanadium tetramer V+4 using the time-dependent density functional theory, with the adiabatic local density approximation for the exchange and correlation potential. The computational scheme is based on a real-time propagation of the time-dependent Kohn-Sham equations. The significantly different spectra of the four isomers permit the identification of the isomer with C2v symmetry as the one predominantly present in the laboratory beams. This assignment is confirmed by the fact that this isomer has the lowest energy. We also report other properties of these charged structures such as static electric dipole polarizabilities, vertical ionization potentials and electron affinities, and densities of electronic states.
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
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.