Variational and perturbational CI study of the Pd-C₂H₄molecule

Abstract

The palladium-ethylene interaction is studied through pseudopotential SCF and CI calculations. It is concluded that the 1 A 1 ground state of the Pd-C2H4 molecule is bound (47 kJ/mol) relative to Pd(4d 105s 0) + C2H4(1 Ag ). The ethylene geometry is slightly perturbed with a C-C distance of 1·4 Å and the HCH bonds bent 16° out of the ethylene plane. A comparison with experimental results for the Pd-C2H4 system, as well as with other theoretical studies including electron correlation effects for transition metal-ethylene systems, is presented.