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• W2048264865 endingPage "87" @default.
• W2048264865 startingPage "81" @default.
• W2048264865 abstract "The second version of the sparkle model for the calculation of lanthanide complexes (SMLC II) as well as ab-initio calculations (HF/STO-3G and HF/3-21G) have been used to calculate the geometries of a series of europium (III) complexes with different coordination numbers (CN=7, 8 and 9), ligating atoms (O and N) and ligands (mono, bi and polydentate). The so-called ligand field parameters, Bqk's, have been calculated from both SMLC II and ab-initio optimized structures and compared to the ones calculated from crystallographic data. The results show that the SMLC II model represents a significant improvement over the previous version (SMLC) and has given good results when compared to ab-initio methods, which demand a much higher computational effort. Indeed, ab-initio methods take around a hundred times more computing time than SMLC. As such, our results indicate that our sparkle model can be a very useful and a fast tool when applied to the prediction of both ground state geometries and ligand field parameters of europium (III) complexes." @default.
• W2048264865 created "2016-06-24" @default.
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• W2048264865 date "2005-01-01" @default.
• W2048264865 modified "2023-10-18" @default.
• W2048264865 title "Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes" @default.
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• W2048264865 doi "https://doi.org/10.1016/j.jlumin.2004.07.001" @default.
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