Theoretical study of the bonding in LaFe(2+), LaRu(2+) and YRu(2+)
The bonding in LaFe(2+) and LaRu(2+) involves nearly equal contributions from La(+) and La(2+). The second IP of Y is larger than that of La and this leads to predominantly Y(+) + Ru(+) character in the YRu(2+) wavefunction. The remarkable stability of these systems derives from multiple d-d bonds that lead to a bond-order of between two and three. Thus the ground states of these dications, which have relatively deep molecular wells and large barriers to dissociation, have essentially infinite lifetimes with respect to unimolecular decay.