Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

The bonding situation in mercury-alkali diatomics HgA ((2)Σ(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waal...

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Autores principales: Kraka, Elfi, Cremer, Dieter
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2008
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2658775/
https://www.ncbi.nlm.nih.gov/pubmed/19325837
http://dx.doi.org/10.3390/ijms9060926
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author Kraka, Elfi
Cremer, Dieter
author_facet Kraka, Elfi
Cremer, Dieter
author_sort Kraka, Elfi
collection PubMed
description The bonding situation in mercury-alkali diatomics HgA ((2)Σ(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated D(e) values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the D(e) values of HgA(+)((1)Σ(+)) diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.
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spelling pubmed-26587752009-03-25 Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes Kraka, Elfi Cremer, Dieter Int J Mol Sci Article The bonding situation in mercury-alkali diatomics HgA ((2)Σ(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated D(e) values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the D(e) values of HgA(+)((1)Σ(+)) diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed. Molecular Diversity Preservation International (MDPI) 2008-06-02 /pmc/articles/PMC2658775/ /pubmed/19325837 http://dx.doi.org/10.3390/ijms9060926 Text en
spellingShingle Article
Kraka, Elfi
Cremer, Dieter
Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title_full Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title_fullStr Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title_full_unstemmed Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title_short Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes
title_sort bonding in mercury-alkali molecules: orbital-driven van der waals complexes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2658775/
https://www.ncbi.nlm.nih.gov/pubmed/19325837
http://dx.doi.org/10.3390/ijms9060926
work_keys_str_mv AT krakaelfi bondinginmercuryalkalimoleculesorbitaldrivenvanderwaalscomplexes
AT cremerdieter bondinginmercuryalkalimoleculesorbitaldrivenvanderwaalscomplexes

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