Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies
Abstract
Calculated electronic structure results and ideas for the metal–metal bonded systems Pt2, Pd2, Cu2, Ag2, Au2, AgAu, Ni2C2H4 and Nin(n= 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.