Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

[Image: see text] We present a viable protocol to compute vibrational resonance Raman (vRR) spectra for systems with several close-lying and potentially coupled electronic states. It is based on the parametrization of linear vibronic coupling (LVC) models from time-dependent density functional theor...

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Detalles Bibliográficos
Autores principales: Xu, Qiushuang, Aranda, Daniel, Yaghoubi Jouybari, Martha, Liu, Yanli, Wang, Meishan, Cerezo, Javier, Improta, Roberto, Santoro, Fabrizio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9596142/
https://www.ncbi.nlm.nih.gov/pubmed/36099554
http://dx.doi.org/10.1021/acs.jpca.2c05271

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