Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, and, in particular, the Ru–NO bond of a Ru nitrosyl complex. Based on the c...

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Detalles Bibliográficos
Autores principales: Freitag, Leon, Knecht, Stefan, Keller, Sebastian F., Delcey, Mickaël G., Aquilante, Francesco, Bondo Pedersen, Thomas, Lindh, Roland, Reiher, Markus, González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4447059/
https://www.ncbi.nlm.nih.gov/pubmed/25767830
http://dx.doi.org/10.1039/c4cp05278a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4447059/
https://www.ncbi.nlm.nih.gov/pubmed/25767830
http://dx.doi.org/10.1039/c4cp05278a

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