Density Functional Theory and ab initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2 (PW9O34)2]6-.
β Scribed by Susanna Romo; Jorge A. Fernandez; Joan Miquel Maestre; Bineta Keita; Louis Nadjo; Coen de Graaf; Josep M. Poblet
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 12 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structure and energetics of the C H ΠΈ I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AΠ and the dramatic geometry change in the CT state.
The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge