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New Methodology to Produce Sets of Valence Bond Structures with Enhanced Chemical Insights
[Image: see text] The valence bond (VB) theory uses localized orbitals, and its wave function is composed of a linear combination of various VB structures which are based on sets of spin functions. The VB structures are not unique, and different sets are used, Rumer sets being the most common for cl...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269329/ https://www.ncbi.nlm.nih.gov/pubmed/37186771 http://dx.doi.org/10.1021/acs.jctc.2c01000 |