Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: the example of Na3F.
J Chem Phys
; 121(20): 9898-905, 2004 Nov 22.
Article
en En
| MEDLINE
| ID: mdl-15549863
The electronic structure and excited states of the Na(3)F cluster are investigated using different approximate, but numerically efficient, computational schemes, such as a 2e hybrid quantum/classical pseudopotential model with full-configuration interaction or time-dependent density-functional theory. Various quantities such as geometries and transition energies are compared with results previously obtained by multireference configuration interaction calculations, taken as reference data. The potential energy surfaces of the lowest excited states are investigated and the finite-temperature absorption spectra are calculated. The good agreement with recent beam experiments [J.-M. L'Hermite, V. Blanchet, A. Le Padellec, B. Lamory, and P. Labastie, Eur. Phys. J. D 28, 361 (2004)] leads to the conclusion that the absorption spectrum observed experimentally corresponds to the lowest energy isomer which has a C(2v) planar rhombic geometry.
Buscar en Google
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2004
Tipo del documento:
Article
País de afiliación:
Francia
Pais de publicación:
Estados Unidos