A theoretical characterization of some diatomic copper species

Abstract

As test cases for an economic ab initio treatment of copper complexes with the aid of the GAUSSIAN 82 package, results on three diatomic copper species CuX (X = H, F and Cl) and their cations are reported. At the SCF and MP4SDQ levels of accuracy along with the MIDI-4 basis set, calculated spectroscopic parameters can be compared with available experimental data. Reasonable confidence in the computed results combined with the efficient performance of the program makes it a good tool for the study of chemical reactivity of copper compounds, and thus more attractive to chemists.