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Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H(2)O and D(2)O
The effect of extending the O−H bond length(s) in water on the hydrogen‐bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ‐hole to form on hydrogen atoms is strengthened when the bond is stretched, so tha...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6790677/ https://www.ncbi.nlm.nih.gov/pubmed/31449714 http://dx.doi.org/10.1002/cphc.201900839 |