Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study
β Scribed by Johansson, Mikael P.; Sundholm, Dage
- Book ID
- 121702140
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 473 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
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
Hybrid density functional calculations are performed on models of the bacteriopheophytin a molecule, which acts as an electron acceptor in the initial electron transfer events of bacterial photosynthesis. The geometry of the neutral and one-electron reduced free radical form are calculated. Little v