Theoretical study of the CuRu+H2 molecular interaction

The results of Hartree–Fock (with relativistic effective core potentials) followed by variational and second-order multireference perturbational configuration interaction (CIPSI) calculations are reported for the nine lowest-lying electronic states of the CuRu molecule and the eight low-lying states of the CuRuH2 molecule belonging to the C2v symmetry group which evolve from the H2 side-on interaction with the ruthenium atom. The effect of the copper atom on the ability of the ruthenium atom toward the capture and dissociation of the H2 molecule is analyzed through comparison with the results previously reported for the simpler systems RuH2 and RuH2+. For all the reaction channels investigated here, the copper atom depresses the ability of ruthenium to dissociate the H2 molecule.