O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes

O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes

<abstract language="eng">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 c...

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Bibliographic Details
Main Authors: Tiago Giannerini, Claudio Alberto Téllez Soto, Eduardo Hollauer
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2004-04-01
Series:Química Nova
Subjects:
Ab initio calculation
vibrational frequencies
metal complexes
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000200007

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000200007

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