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Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σ(g) and 2σ(u)
Besides the classic double bond scheme, several novel schemes have been proposed to describe the nature of the chemical bond in dicarbon (C(2)), including a quadruple bond and a singlet diradical state. The results from a symmetry-broken CASSCF(8,8)/aug-cc-pVTZ study present a harmony between MO and...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5954846/ https://www.ncbi.nlm.nih.gov/pubmed/29896370 http://dx.doi.org/10.1039/c5sc03437j |