On the strength of hydrogen bonding within water clusters on the coordination limit

Hydrogen bonds (HB) are arguably the most important noncovalent interactions in chemistry. We study herein how differences in connectivity alter the strength of HBs within water clusters of different sizes. We used for this purpose the interacting quantum atoms energy partition, which allows for the...

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Veröffentlicht in:	Journal of computational chemistry 2020-10, Vol.41 (26), p.2266-2277
Hauptverfasser:	Castor‐Villegas, Víctor Manuel, Guevara‐Vela, José Manuel, Vallejo Narváez, Wilmer E., Martín Pendás, Ángel, Rocha‐Rinza, Tomás, Fernández‐Alarcón, Alberto
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Clusters coordination number Crystallography Free energy Heat of formation Hydrogen bonding Hydrogen bonds interacting quantum atoms Isomers Monomers Stability analysis Water chemistry water clusters
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