Within the density functional theory using the w-B97X functional and the 6-311++G(d,p) atomic basis set, the most favorable structure of Pb(II) hydrolysis products has been elucidated and the pK a value of Pb(II) ions has been estimated. The obtained result agrees well with available experimental data.
метод функционала плотности w-B97X, молекулярно-континуальная модель, гидролиз ионов Pb(II), показатель кислотности pK a, w-B97X density functional method, molecular-continuum model, Pb(II) ion hydrolysis, pK a value
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