DFT calculations of EPR parameters in an ionic lattice of [M(CN)4](3-) (M = Ni, Pd, Fe, Ru, Os) complexes.
J Phys Chem A
; 111(30): 7218-22, 2007 Aug 02.
Article
em En
| MEDLINE
| ID: mdl-17616108
The electronic g-tensor and hyperfine coupling constants were calculated for cyanide coordination complexes [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) in KCl or NaCl host lattices through an embedded calculation approach using the Density Functional Theory and compared with previous experiments. For all tested complexes, the B3LYP functional is in good agreement with the experiments for the hyperfine coupling constants. For the electronic g-tensor calculations, performed using the coupled perturbed SCF theory, some discrepancies were found, and the best agreements with the experimental values were achieved by the B3LYP functional.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Assunto da revista:
QUIMICA
Ano de publicação:
2007
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Estados Unidos