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.
Highlights
The concept of the chemical bond is one of the most successful heuristic approaches to understand the structure and stability of molecules [1,2,3,4,5,6,7,8,9,10,11]
Calculated BDE values of HgA (2Σ+) and HgA+ (1Σ+) molecules are summarized in Table 2 together with bond lengths, dipole moments, charge transfer values, and first ionization potentials (IP)
Since the potential is very flat, they do not deviate from BDE values obtained for optimized bond lengths. – Dipole moments are oriented from Hg to A
Summary
The concept of the chemical bond is one of the most successful heuristic approaches to understand the structure and stability of molecules [1,2,3,4,5,6,7,8,9,10,11]. This is not the case because one cannot define an hermitian operator for any bond property (bond length, bond energy, bond polarity, etc.) that would guarantee a direct measurement of these quantities thereby making the chemical bond observable [12]. A rigid definition of the chemical bond is impossible for principal reasons
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