Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

[Image: see text] The penta-2,4-dieniminium cation (PSB3) displays similar ground state and first excited state potential energy features as those of the retinal protonated Schiff base (RPSB) chromophore in rhodopsin. Recently, PSB3 has been used to benchmark several electronic structure methods, in...

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Detalles Bibliográficos
Autores principales: Zen, Andrea, Coccia, Emanuele, Gozem, Samer, Olivucci, Massimo, Guidoni, Leonardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4357234/
https://www.ncbi.nlm.nih.gov/pubmed/25821414
http://dx.doi.org/10.1021/ct501122z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4357234/
https://www.ncbi.nlm.nih.gov/pubmed/25821414
http://dx.doi.org/10.1021/ct501122z

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