Can the pH value of water solutions be estimated by quantum chemical calculations of small water clusters?

In the study, various water clusters were explored from the point of view of the proton transfer between H-bonded neighbors. A relatively modest approach--the MP26-31++G(d,p) level--was chosen as acceptable considering the fact that also larger systems have to be included. The tight ion-pair model (...

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Veröffentlicht in:The Journal of chemical physics 2006-11, Vol.125 (19), p.194518-194518
Hauptverfasser: Mrázek, Jirí, Burda, Jaroslav V
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
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