title: Bonding in mercury-alkali molecules: Orbital-driven van der Waals complexes.
abstract: The bonding situation in mercury-alkali diatomics HgA ((2)Sigma(+)) (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)Sigma(+)) 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.
authors.affiliation: Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA.
authors.forename: Elfi
authors.initials: E
authors.lastname: Kraka
authors.affiliation: Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA.|Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA.
authors.forename: Dieter
authors.initials: D
authors.lastname: Cremer