Combined pseudopotential and density functional study of Bis-eta6-benzene d and f element complexes.

Abstract

The electronic and molecular structures of selected zerovalent d and f metal bis-eta6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, La, Ce, Gd, Lu, Hf, Ta, Nb, Th) were investigated at the scalar-relativistic level using a combination of energy-consistent ab initio pseudopotentials and gradient-corrected density functionals. The results are compared to previous pseudopotential coupled-cluster and all-electron density functional results based on the zero-order regular approximate Hamiltonian of Chang, Pelissier, and Durand as well as to experimental data.