Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2

The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and...

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Detalles Bibliográficos
Autores principales: Segarra-Martí, Javier, Francés-Monerris, Antonio, Roca-Sanjuán, Daniel, Merchán, Manuela
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274573/
https://www.ncbi.nlm.nih.gov/pubmed/27918489
http://dx.doi.org/10.3390/molecules21121666

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274573/
https://www.ncbi.nlm.nih.gov/pubmed/27918489
http://dx.doi.org/10.3390/molecules21121666

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