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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...

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Detalles Bibliográficos
Autores principales:	Clark, Timothy, Heske, Julian, Kühne, Thomas D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2019
Materias:	Articles
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

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