Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing

[Image: see text] We present a theoretical study of intersystem crossing (ISC) in acrolein and ketene with the Ehrenfest method that can describe a superposition of singlet and triplet states. Our simulations illustrate a new mechanistic effect of ISC, namely, that a superposition of singlets and tr...

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Detalles Bibliográficos
Autores principales: Danilov, Don, Jenkins, Andrew J, Bearpark, Michael J, Worth, Graham A, Robb, Michael A
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10331830/
https://www.ncbi.nlm.nih.gov/pubmed/37364275
http://dx.doi.org/10.1021/acs.jpclett.3c01187

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