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Article Dans Une Revue Journal of Chemical Physics Année : 2004

Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F

Résumé

The electronic structure and excited states of the Na3F 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 C2v planar rhombic geometry.
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Dates et versions

hal-00003366 , version 1 (26-11-2004)

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Gérard Durand, Marie-Catherine Heitz, Fernand Spiegelman, Christoph Meier, R. Mitric, et al.. Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F. Journal of Chemical Physics, 2004, 121, pp.9898. ⟨10.1063/1.1802432⟩. ⟨hal-00003366⟩
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