The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes

Química Nova

Hollauer, Eduardo¹  Giannerini, Tiago¹  Soto, Claudio Alberto Téllez¹  Universidade Federal Fluminense, Niterói¹ 

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

DOI  :  10.1590/S0100-40422004000200007

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown