Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 9, Issue 6, Pages 926-942Publisher
MDPI
DOI: 10.3390/ijms9060926
Keywords
mercury-alkali diatomics; mercury-alkali cations; van der Waals complexes; bonding; relativistic effects; akali metal amalgams
Funding
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0965635] Funding Source: National Science Foundation
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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 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(+)((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.
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