Within the density functional theory using three different functionals and two atomic basis sets the structures of Pb(H 2O) n 2+ (n=6¸9) aquacomplexes and thermodynamic parameters of Pb(II) ion hydration have been calculated. The obtained results agree well with available experimental data.
методы функционала плотности, молекулярно-континуальная модель гидратация ионов Pb(II), термодинамические параметры гидратации, density functional methods, molecular-continuum model, Pb(II) ion hydration, thermodynamic parameters of hydration
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