Ligand field spectrum and the electronic structure of the hexacyanochromate(3-) ion
β Scribed by Vanquickenborne, L. G.; Haspeslagh, L.; Hendrickx, M.; Verhulst, J.
- Book ID
- 127358461
- Publisher
- American Chemical Society
- Year
- 1984
- Tongue
- English
- Weight
- 1015 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-1669
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Ligand field theory calculations of energy levels were performed for the neutral lanthanide monohalides by treating the molecular electronic states as Ln / free-ion levels perturbed by a ligand field X 0 (where Ln β Ce through Yb and X β F, Cl, Br, or I). The single-atomic-configuration approximatio
The ground-state electronic structure. vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the S,N-ion by the ab mitio MRD CI method using a basis set of near Hartree-Fock quality. At the highest level oftheory (estimated full CI), S2N-1s predicted
The ligand field spectrum of &[Cr(OH),] in a KBr matrix is reported. The spectrum consists of two bands with maxima at about 592 and 380 nm, corresponding to the 4A2,+4To and 4A2, 4"T,,(F) transitions. The resulting 1ODq and B3, parameters are 16900 and 1140 cm-' , respectively.