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Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling
The calculation of magnetic transition dipole moments and rotatory strengths was implemented at the zeroth‐order regular approximation (ZORA) two‐component relativistic time‐dependent density functional theory (TDDFT) level. The circular dichroism of the spin‐forbidden ligand‐field transitions of tr...
Autores principales: | Ludowieg, Herbert D., Srebro‐Hooper, Monika, Crassous, Jeanne, Autschbach, Jochen |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9117156/ https://www.ncbi.nlm.nih.gov/pubmed/35585034 http://dx.doi.org/10.1002/open.202200020 |
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