Combined SSF MO LCAO and correlation density functional method applied to adsorption of atomic hydrogen on lithium clusters

O. V. Gritsenko, S. V. Danilova, N. U. Zhanpeisov, V. G. Malkin, G. M. Zhidomirov

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)359-365
ページ数7
ジャーナルTheoretical and Experimental Chemistry
25
4
DOI
出版ステータスPublished - 1990 7 1
外部発表はい

ASJC Scopus subject areas

  • Chemistry(all)

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