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

International Journal of Molecular Sciences

Elfi Kraka¹ 

[1] Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, CA 95211, USA

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

DOI  :  10.3390/ijms9060926

来源: mdpi

【 摘 要 】

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 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⁺(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.

【 授权许可】

CC BY   
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