The Nature of Metal-Metal Interactions in Dimeric Hydrides and Halides of Group 11 Elements in the Light of High Level Relativistic Calculations

摘要

The titular calculations show that charges at metal atoms M are apparently the main factor governing the nature of M···M interactions in two-nuclear coinagemetal complexes, and there are certain critical values of positive charges on M atoms, on exceeding which the pair-wise M···M interactions and/or the binding between M atoms in such complexes become repulsive despite negative formation energies of such complexes, short M- M internuclear distances, and the existence of a bond critical point (BCP) between M atoms.