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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
[Image: see text] The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac–Coulomb Hamiltonian-based linear dampe...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8767545/ https://www.ncbi.nlm.nih.gov/pubmed/34958215 http://dx.doi.org/10.1021/acs.inorgchem.1c02412 |