Cargando…
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
[Image: see text] The role of valence and semicore correlation in differentially stabilizing the intermediate spin state of Fe(II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32,34) active space containing metal 3d, d′ orbitals and the entire π system of the porphyrin is...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728061/ https://www.ncbi.nlm.nih.gov/pubmed/30681852 http://dx.doi.org/10.1021/acs.jctc.8b01277 |