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...

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Detalles Bibliográficos
Autores principales: Konecny, Lukas, Vicha, Jan, Komorovsky, Stanislav, Ruud, Kenneth, Repisky, Michal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

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