Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

We present a theoretical model to compute the accurate photoionization dynamical parameters (cross-sections, asymmetry parameters and orbital, or cross-section, ratios) from Dyson orbitals obtained with the multi-state complete active space perturbation theory to the second order (MS-CASPT2) method....

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Detalles Bibliográficos
Autores principales: Tenorio, Bruno Nunes Cabral, Ponzi, Aurora, Coriani, Sonia, Decleva, Piero
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8879948/
https://www.ncbi.nlm.nih.gov/pubmed/35208990
http://dx.doi.org/10.3390/molecules27041203

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8879948/
https://www.ncbi.nlm.nih.gov/pubmed/35208990
http://dx.doi.org/10.3390/molecules27041203

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