SciELO - Scientific Electronic Library Online

 
vol.27 issue2Effects of beta-polynitration on the catalytic efficiency of rutheniumporphyrins in cyclohexane oxidationUltra-trace monitoring of copper in environmental and biological samples by inductively coupled plasma atomic emission spectrometry after separation and preconcentration by using octadecyl silica membrane disks modified by a new schiff's base author indexsubject indexarticles search
Home Pagealphabetic serial listing  

Services on Demand

Journal

Article

Indicators

Related links

Share


Química Nova

Print version ISSN 0100-4042On-line version ISSN 1678-7064

Abstract

GIANNERINI, Tiago; SOTO, Claudio Alberto Téllez  and  HOLLAUER, Eduardo. The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes. Quím. Nova [online]. 2004, vol.27, n.2, pp.206-212. ISSN 0100-4042.  http://dx.doi.org/10.1590/S0100-40422004000200007.

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.

Keywords : Ab initio calculation; vibrational frequencies; metal complexes.

        · text in Portuguese     · Portuguese ( pdf )

 

Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License