Combined SSF MO LCAO and correlation density functional method applied to adsorption of atomic hydrogen on lithium clustersстатья
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Дата последнего поиска статьи во внешних источниках: 28 мая 2015 г.
Авторы:
Gritsenko O.V.,
Danilova S.V.,
Zhanpeisov N.U. ,
Malkin V.G.,
Zhidomirov G.M.
Журнал:
Theoretical and Experimental Chemistry
Том:
25
Номер:
4
Год издания:
1990
Издательство:
Kluwer Academic/Plenum Publishers
Местоположение издательства:
United States
Первая страница:
359
Последняя страница:
365
DOI:
10.1007/BF00530425
Аннотация:
An SSF MO LCAO + CDF Method is developed, in which supplementary to a nonempirical SSF MO LCAO calculation the correlation energy of a many electron system is estimated as a functional of the electron density E C[ρ]. To check the effectiveness of this procedure for calculating the E C[ρ] functional, E C is calculated for monohydrides of elements in the second and third columns of the periodic table. The SSF MO LCAO + CDF is applied to a comparative calculation of the adsorption of atomic hydrogen on lithium clusters with different multiplicity and the role of the electron correlation in this process is established. © 1990 Plenum Publishing Corporation.
Добавил в систему:
Жидомиров Георгий Михайлович