Journal of Chemical Physics, Vol.102, No.9, 3695-3702, 1995
Relativistic Effects in the Electronic-Structure of the Monoxides and Monocarbonyls of Ni, Pd, and Pt - Local and Gradient-Corrected Density-Functional Calculations
Keywords:X-ALPHA METHOD;BASIS-SETS;TRANSITION-METALS;CROSS-SECTIONS;CLUSTER-MODEL;CO;ENERGY;BOND;NICKEL;ATOMS