NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation

We show that natural bond orbital (NBO) and natural resonance theory (NRT) analysis methods provide both optimized Lewis-structural bonding descriptors for ground-state electronic properties as well as suitable building blocks for idealized “diabatic” two-state models of the associated spectroscopic...

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Detalles Bibliográficos
Autores principales: Jiao, Yinchun, Weinhold, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7571041/
https://www.ncbi.nlm.nih.gov/pubmed/32899858
http://dx.doi.org/10.3390/molecules25184052

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7571041/
https://www.ncbi.nlm.nih.gov/pubmed/32899858
http://dx.doi.org/10.3390/molecules25184052

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