Aquacomplexes of ions of group IB-IVB metals in anomalous oxidation states (2S1/2 electron state): a theoretical study

Авторы: Borisov Yu A., Aleksandrov A.I.
Журнал: Russian Chemical Bulletin
Том: 48
Номер: 5
Год издания: 1999
Издательство: Springer Nature
Местоположение издательства: Switzerland
Первая страница: 849
Последняя страница: 855
DOI: 10.1007/bf02494625
Аннотация: Ab s calculations of aquacomplexes of the ions of Group IB--IVB metals inanomalous oxidation states (2St/2 electron state) were carried out by the Becke--Lee--Yang--Parr (BLYP) density functional method using the Dunning--Hay DZ basis set.Optimum geometric parameters and electronic characteristics were determined ofaquacompiexes M(H20)a t+, where M t+ = Au ~ (n = 2, 4); AgO, Cu 0 (n --- 2, 4, 6): Zn |+,Cd I+, Hg i+ (n = 4, 6); Ga 2+, In 2+, "I"t 2+ (n = 6); and Ge 3+, Sn 3+, Pb 3+ (n = 6). The spinpopulation on the central metal atom decreases as the atomic number increases in thecorresponding periods. The energy of transition of the unpaired electron to the first vacantlevel increases in the same order. The results of calculations are in agreement withexperimental data obtained by ESR and optical spectroscopy.
Добавил в систему: Александров Алексей Иванович

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