| Nonadditive interactions in ns2 and spin-polarized ns metal atom trimers. | |
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MedLine Citation:
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PMID: 19045085 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The origins of nonadditivity in the following groups of metal trimers are examined: alkali earth metals of the IIA group (Be, Mg, and Ca), Zn as a transition metal analog of this group, spin-polarized alkali metals from IA group (Li, Na, K), and the spin-polarized Cu as its transition metal analog. The nonadditive interactions in these trimers are analyzed using the following hierarchy of approximations: the Heitler-London, self-consistent field (SCF), and correlated levels of theory. The exchange nonadditivity, which is included at the Heitler-London level, constitutes a bulk of nonadditive interactions in these systems in their equilibrium structures. The SCF treatment reveals some unphysical characteristics. At the post-SCF levels of theory the multireference character of the wave function increases from atom to dimer to trimer. The role of configurations involving excitations ns-np increases in this sequence and it is the genuine nonadditive effect. There is also a dramatic change in the characteristics of the excited states upon formation of clusters. We use the parameters of these excited states to predict which complexes are bound by the unusually strong nonadditive interactions and which are not. |
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Authors:
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Jacek Kłos; Piotr S Zuchowski; Łukasz Rajchel; Grzegorz Chałasiński; Małgorzata M Szcześniak |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 129 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2008 Oct |
Date Detail:
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Created Date: 2008-12-02 Completed Date: 2009-01-15 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 134302 Citation Subset: - |
Affiliation:
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Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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