O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos

Química Nova

Tiago Giannerini¹  Claudio Alberto Téllez Soto¹  Eduardo Hollauer¹ 

[1] ,Universidade Federal Fluminense Instituto de Química Niterói RJ

关键词: Ab initio calculation;    vibrational frequencies;    metal complexes;   

DOI  :  10.1590/S0100-40422004000200007

来源: SciELO

【 摘 要 】

Four different pseudopotentials and three methodologies were employed in the calculation of the geometry and the frequencies of metal complexes like [M(NH3)2X2] [X=halogen, M=Zn, Cd], and [Hg(NH3)2]Cl2. The vibrational assignments were carefully checked and compared to the theoretically calculated ones. Graphical procedures were employed to estimate family errors and their average behavior. The calculated results show the SBK-X basis set with the best results for the geometries and calculated frequencies, for individual species and statistical results. Its use is recommend, mainly if the neighborhood atoms are described with similar pseudopotentials. Excellent results were also obtained with the Hay and Wadt pseudopotential.

【 授权许可】

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