Ab initio study of spectroscopic properties of CuO− and CuS−

Spectroscopic properties of CuO− and CuS− in their 1Σ+ ground state have been studied in detail using MP2, CCSD and CCSD(T) methods. The basis set of Cu that has been used in this calculation to study the spectroscopic properties is built upon the basis set of Ahlrichs et al. The basis set of Cu has been developed by studying the consistency and convergence of the spectroscopic properties and the final basis set (7s5p4d) of Cu is used for the MP2, CCSD and CCSD(T) calculations. The cc-pVTZ basis set is used for oxygen and sulfur. The spectroscopic properties of CuO− obtained by the CCSD(T) method agree very well with the very few spectroscopic properties reported by experiment. Most of the spectroscopic properties of CuO− and the spectroscopic properties of CuS− are first reported.