Research Article
A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications
Table 1
Lowest energy spin states and geometric parameters of [TM–O2]2+ molecules. Bond lengths in pm and bond angles in degree.
| | Spin state | O–O | TM–O2 | TMOO |
| ScO22+ | Doublet | 130.0 | 195.4 | 70.6 | TiO22+ | Triplet | 124.2 | 176.5 | 180.0 | VO22+ | Doublet | 121.0 | 197.1 | 180.0 | CrO22+ | Triplet | 120.9 | 193.4 | 180.0 | MnO22+ | Quartet | 120.7 | 200.6 | 175.4 | FeO22+ | Triplet | 120.2 | 196.3 | 161.9 | CoO22+ | Doublet | 120.0 | 198.3 | 144.4 | NiO22+ | Singlet | 116.3 | 182.2 | 127.7 | CuO22+ | Quartet | 124.4 | 196.7 | 137.5 | ZnO22+ | Triplet | 118.1 | 232.2 | 126.0 |
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