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On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory
[Image: see text] The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3LYP, B3LYP*, and TPSSh) in the prediction of Mössbauer isomer shifts(δ) and quadrupole splittings (ΔE(Q)) is studied for an extended and diverse set of Fe complexes. In addition to t...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4358633/ https://www.ncbi.nlm.nih.gov/pubmed/25821417 http://dx.doi.org/10.1021/ct4007585 |