The pseudopotential‐CI study of the interaction between ethylene and metal atoms, metal Oxides, and their cations (Me = Be, Mg, and Zn)

Potential energy curves for the lowest singlet and triplet states of Me + C2H4, Me+ + C2H4, MeO, MeO + C2H4, and (MeO + C2H4)+ systems for Me = Be, Mg, and Zn have been determined employing PP-MRD-CI or an all electron MRD-CI procedure. A binding interaction in the ground state has been found for oxides, all cation systems, and the BeO + C2H4 system. In the cases of MgO + C2H4 and ZnO + C2H4, only low lying excited states exhibit attractive interactions. Among three oxides considered, BeO is less pronounced biradically than MgO and ZnO. In order to obtain a binding interaction between an oxide and the olefin in the ground state, the p orbital of the metal must be sufficiently involved in binding.