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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

1
 and 1,2,*
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 mercury-alkali diatomics; mercury-alkali cations; van der Waals complexes; bonding; relativistic effects; akali metal amalgams
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Kraka, E.; Cremer, D. Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes. Int. J. Mol. Sci. 2008, 9, 926-942.

AMA Style

Kraka E, Cremer D. Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes. International Journal of Molecular Sciences. 2008; 9(6):926-942.

Chicago/Turabian Style

Kraka, Elfi; Cremer, Dieter. 2008. "Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes." Int. J. Mol. Sci. 9, no. 6: 926-942.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert