| タイトル | The Successive H2O Binding Energies for Fe(H2O)n(+) |
| 著者（英） | Ricca, Alessandra; Langhoff, Stephen R.; Bauschlicher, Charles W., Jr. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1994-01-01 |
| 言語 | eng |
| 内容記述 | The binding energy, computed using density functional theory (DFT), are in good agreement with experiment. The bonding is electrostatic (charge-dipole) in origin for all systems. The structures are therefore determined mostly by metal-ligand and ligand-ligand repulsion. The computed structure for FeH2O(+) is C(2v) where sp hybridization is important in reducing the Fe-H2O repulsion. Fe(H2O)2(+) has D2d symmetry where sdo hybridization is the primary factor leading to the linear O-Fe-O geometry. The bonding in Fe(H2O)3(+) and Fe(H2O)4(+) are very complex because ligand-ligand and metal-ligand repulsion, both for the in-plane and out-of-plane water lone-pair orbitals, are important. |
| NASA分類 | Inorganic, Organic and Physical Chemistry |
| 権利 | No Copyright |
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