Ab initio study of hydrated sodium halides NaX(H2O)1–6 (X=F, Cl, Br, and I)
نویسندگان
چکیده
منابع مشابه
Ab initio study of hydrated potassium halides KX(H2O)1-6 (X=F,Cl,Br,I).
The ionic dissociation of salts was examined with a theoretical study of KX (X=F,Cl,Br,I) hydrated by up to six water molecules KX(H2O)n (n=1-6). Calculations were done using the density functional theory and second order Møller-Plesset (MP2) perturbational theory. To provide more conclusive results, single point energy calculations using the coupled cluster theory with single, double, and pert...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2006
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2147283