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Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

The 6SA-CASSCF(10, 10)/6-31G (d, p) quantum chemistry method has been applied to perform on-the-fly trajectory surface hopping simulation with global switching algorithm and to explore excited-state intramolecular proton transfer reactions for the o-nitrophenol molecule within low-lying electronic s...

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Detalles Bibliográficos
Autores principales:	Xu, Chao, Yu, Le, Zhu, Chaoyuan, Yu, Jianguo, Cao, Zexing
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group 2016
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4879701/ https://www.ncbi.nlm.nih.gov/pubmed/27221650 http://dx.doi.org/10.1038/srep26768

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