Variational and perturbational CI study of the Pd-C₂H₄ molecule

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 A_g ). 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.