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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)359-365
Number of pages7
JournalTheoretical and Experimental Chemistry
Volume25
Issue number4
DOIs
Publication statusPublished - 1990 Jul 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)

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