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Int. J. Mol. Sci. 2008, 9(6), 926-942; doi:10.3390/ijms9060926

Article

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

Elfi Kraka ¹  and Dieter Cremer ^1,2,*

¹ Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA ² Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA

* Author to whom correspondence should be addressed.

Received: 29 April 2008; in revised form: 2 June 2008 / Accepted: 2 June 2008 / Published: 2 June 2008

(This article belongs to the Special Issue The Chemical Bond and Bonding)

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Abstract: The bonding situation in mercury-alkali diatomics HgA (²Σ⁺) (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 De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA⁺(¹Σ⁺) 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.

Keywords: mercury-alkali diatomics; mercury-alkali cations; van der Waals complexes; bonding; relativistic effects; akali metal amalgams

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