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Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics
[Image: see text] A new theoretical approach is presented and applied for the simulation of Fe(II) low-spin (LS, singlet, t(2g)(6)e(g)(0)) → high-spin (HS, quintet, t(2g)(4)e(g)(2)) photoswitching dynamics of the octahedral model complex [Fe(NCH)(6)](2+). The utilized synergistic methodology heavily...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908767/ https://www.ncbi.nlm.nih.gov/pubmed/35199532 http://dx.doi.org/10.1021/acs.jctc.1c01184 |