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Correlation between mass distributions of zinc, cadmium clusters and electronic shell structure

โœ Scribed by I. Katakuse; T. Ichihara; Y. Fujita; T. Matsuo; T. Sakurai; H. Matsuda


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
350 KB
Volume
69
Category
Article
ISSN
0168-1176

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Density functional theory (DFT) calculations have been carried out for a variety of iron and manganese porphyrin complexes with metal oxidation states of +3 and above. In general, DFT gives very good descriptions of molecular structure and electron distributions, but appears less reliable in predict