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A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

The time-resolved x-ray absorption spectrum of the BT-1T cation (BT-1T(+)) is theoretically simulated in order to investigate the charge transfer reaction of the system. We employ both trajectory surface hopping and quantum dynamics to simulate the structural evolution over time and the changes in t...

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Detalles Bibliográficos
Autores principales:	Schnack-Petersen, Anna Kristina, Pápai, Mátyás, Coriani, Sonia, Møller, Klaus Braagaard
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Crystallographic Association 2023
Materias:	ARTICLES
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10224778/ https://www.ncbi.nlm.nih.gov/pubmed/37250952 http://dx.doi.org/10.1063/4.0000183

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