Minimal Active Space for Diradicals Using Multistate Density Functional Theory

This work explores the electronic structure as well as the reactivity of singlet diradicals, making use of multistate density functional theory (MSDFT). In particular, we show that a minimal active space of two electrons in two orbitals is adequate to treat the relative energies of the singlet and t...

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Detalles Bibliográficos
Autores principales: Han, Jingting, Zhao, Ruoqi, Guo, Yujie, Qu, Zexing, Gao, Jiali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182067/
https://www.ncbi.nlm.nih.gov/pubmed/35684406
http://dx.doi.org/10.3390/molecules27113466

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182067/
https://www.ncbi.nlm.nih.gov/pubmed/35684406
http://dx.doi.org/10.3390/molecules27113466

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