Combined SSF MO LCAO and Correlation Density Functional Method Applied to Adsorption of Atomic Hydrogen on Lithium Clusters Full article
Journal |
Theoretical and Experimental Chemistry
ISSN: 0040-5760 , E-ISSN: 1573-935X |
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Output data | Year: 1990, Volume: 25, Number: 4, Pages: 359-365 Pages count : 7 DOI: 10.1007/BF00530425 | ||
Tags | Hydrogen; Lithium; Atomic Hydrogen; Electron System; Periodic Table | ||
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Abstract:
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 EC[ρ]. To check the effectiveness of this procedure for calculating the EC[ρ] functional, EC 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.
Cite:
Gritsenko O.V.
, Danilova S.V.
, Zhanpeisov N.U.
, Malkin V.G.
, Zhidomirov G.M.
Combined SSF MO LCAO and Correlation Density Functional Method Applied to Adsorption of Atomic Hydrogen on Lithium Clusters
Theoretical and Experimental Chemistry. 1990. V.25. N4. P.359-365. DOI: 10.1007/BF00530425 Scopus РИНЦ
Combined SSF MO LCAO and Correlation Density Functional Method Applied to Adsorption of Atomic Hydrogen on Lithium Clusters
Theoretical and Experimental Chemistry. 1990. V.25. N4. P.359-365. DOI: 10.1007/BF00530425 Scopus РИНЦ
Original:
Гриценко О.В.
, Данилова С.В.
, Жанпеисов Н.У.
, Малкин В.Г.
, Жидомиров Г.М.
Комбинированный метод ССП МО ЛКАО и корреляционного функционала плотности в приложении к адсорбции атомарного водорода кластерами лития
Теоретическая и экспериментальная химия. 1989. Т.25. №4. С.385-392. WOS РИНЦ
Комбинированный метод ССП МО ЛКАО и корреляционного функционала плотности в приложении к адсорбции атомарного водорода кластерами лития
Теоретическая и экспериментальная химия. 1989. Т.25. №4. С.385-392. WOS РИНЦ
Dates:
Submitted: | Dec 11, 1986 |
Published print: | Jul 1, 1990 |
Identifiers:
Scopus | 2-s2.0-34249962885 |
Elibrary | 30892917 |
OpenAlex | W2021718760 |
Citing:
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