O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos
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 o...
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| Other Authors: | , |
| Format: | article |
| Language: | por |
| Published: |
2004
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| Subjects: | |
| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000200007 |
| Country: | Brazil |
| Oai: | oai:scielo:S0100-40422004000200007 |