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

The bonding situation in mercury-alkali diatomics HgA ((2)Σ(+)) (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 Waal...

Descripción completa

Detalles Bibliográficos
Autores principales: Kraka, Elfi, Cremer, Dieter
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2008
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2658775/
https://www.ncbi.nlm.nih.gov/pubmed/19325837
http://dx.doi.org/10.3390/ijms9060926
Descripción
Sumario:The bonding situation in mercury-alkali diatomics HgA ((2)Σ(+)) (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)Σ(+)) 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.

Ejemplares similares