Theoretical study of the CuRu+H-2 molecular interaction

The results of Hartree-Fock (with relativistic effective core potentials) f ollowed by variational and second-order multireference perturbational confi guration 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 C-2v symmetry group which evolve f rom the H-2 side-on interaction with the ruthenium atom. The effect of the copper atom on the ability of the ruthenium atom toward the capture and dis sociation of the H-2 molecule is analyzed through comparison with the resul ts 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 H-2 molecule. (C) 2001 Published by Elsevier Science B.V.