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Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics

We present condensed-phase first-principles molecular dynamics simulations to elucidate the presence of different electron trapping sites in liquid methanol and their roles in the formation, electronic transitions, and relaxation of solvated electrons (e(met)(−)) in methanol. Excess electrons inject...

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Detalles Bibliográficos
Autores principales: Lan, Jinggang, Yamamoto, Yo-ichi, Suzuki, Toshinori, Rybkin, Vladimir V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8966712/
https://www.ncbi.nlm.nih.gov/pubmed/35432888
http://dx.doi.org/10.1039/d1sc06666h