Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States

[Image: see text] We address the problem of intermolecular interaction energy calculations in molecular complexes with localized excitons. Our focus is on the correct representation of the dispersion energy. We derive an extended Casimir-Polder formula for direct computation of this contribution thr...

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Detalles Bibliográficos
Autores principales: Jangrouei, Mohammad Reza, Krzemińska, Agnieszka, Hapka, Michał, Pastorczak, Ewa, Pernal, Katarzyna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202351/
https://www.ncbi.nlm.nih.gov/pubmed/35587598
http://dx.doi.org/10.1021/acs.jctc.2c00221

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202351/
https://www.ncbi.nlm.nih.gov/pubmed/35587598
http://dx.doi.org/10.1021/acs.jctc.2c00221

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