Electrostatic potential properties of electron density regarding to chromate- and phosphate-anions sorption activity
Автор: Shmanina E.A., Bartashevich E.V., Pechenyuk S.I., Mikhailov G.G.
Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry
Рубрика: Физическая химия
Статья в выпуске: 4 т.5, 2013 года.
Бесплатный доступ
The comparative analysis of functions allocations was performed to describe a sorption activity of PO 43-, CrO 42- and their protonated forms. These functions were obtained on the basis of electron density and electrostatic potential properties of anions at the defined electron density contour to investi gate the possibility of these features in the description of the relative sorption activity of the ions.
Теория qtaim, molecular electrostatic potential, electron density, laplacian of electron density, qtaim theory
Короткий адрес: https://sciup.org/147160276
IDR: 147160276
