An ab initio study of the ground and excited states of CuH2 and CuH +2

Abstract

The results of ab initio calculations of the ground and electronically excited states of neutral and cationic CuH₂ are reported. Computations were performed, using the MIDI-4 basis set for copper with a double-zeta set including p-orbitals on the hydrogen atoms, at the SCF, configuration interaction (CI) and Møller–Plesset perturbation theory (MP2–MP4) levels. The optimised geometries and vibrational frequencies of some low-lying doublet states are presented.