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Role of Dynamical Electron Correlation in the Differences in Bonding between CaAlH(3) and MgAlH(3)
[Image: see text] The most important factor behind the intriguing differences between the geometries of the M′AlH(3) (M′ = Mg, Ca) molecules is shown to be dynamical electron correlation and not intramolecular Coulombic interactions, as previously thought. Spin-coupled generalized valence bond (SCGV...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9297285/ https://www.ncbi.nlm.nih.gov/pubmed/33945285 http://dx.doi.org/10.1021/acs.jpca.1c02422 |