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Computational Simulation of Vibrationally-Resolved Spectra for Spin-Forbidden Transitions

In this computational study, we illustrate a method for computing phosphorescence and circularly polarized phosphorescence (CPP) spectra of molecular systems, which takes into accounts vibronic effects including both Franck-Condon and Herzberg-Teller contributions. The singlet and triplet states inv...

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Detalles Bibliográficos
Publicado en:Chirality
Main Authors: Egidi, Franco, Fusè, Marco, Baiardi, Alberto, Bloino, Julien, Li, Xiaosong, Barone, Vincenzo
Formato: Artigo
Idioma:Inglês
Publicado: 2018
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC6003600/
https://ncbi.nlm.nih.gov/pubmed/29727500
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chir.22864
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