Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419031 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
The electronic structure and the spectroscopic properties of [M(CN)2]nân (M=Au(I), Ag(I); n=1-3) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrums in these complexes were calculated by single excitation time-dependent (TD) method. The di- and trinuclear models shown a 1(ndÏ*â(n+1)pÏ) transition associated with a metal-metal charge transfer, which is strongly interrelated with the gold-gold and silver-silver contacts. The values obtained are in agreement with the experimental range.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Fernando Mendizabal, Claudio Olea-Azar, Rodolfo Briones,