MCSCF + MRCI STUDY OF THE INTERACTION OF ZN, ZN+ AND ZN2+ WITH THE HYDROGEN MOLECULE

The C2v potential energy curves for the interaction of Zn, Zn+ and Zn2+ with the hydrogen molecule were calculated at the MRCI + MP2 level using the pseudopotential method of Durand et al. and double-zeta Gaussian basis sets. The 1A1, B-3(2) and B-2(2) curves for Zn + H-2, the 2A1, B-2(2)(p) and B-2(2)(d) curves for Zn+ + H-2 and the 1A1, B-3(2) and B-1(2) curves for Zn2+ + H-2 were studied. We first analysed the unrelaxed H-2 approach to the metallic center, followed by the angle relaxation for all the complexes. We propose a model consisting of two alternative mechanisms leading to attractive interactions. All nine reactions studied are explained in the light of our model.