Theoretical investigation of the electronic structure of the ground and lowest excited states with dipole moment and rovibrational calculations of the CuSe molecule

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The potential energy curves of 24 doublet and quartet electronic states in the representation 2S+1Λ(+/−) of the molecule CuSe have been investigated via ab initio CASSCF and MRSDCI calculations. The corresponding electronic energy Te, the harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, the permanent dipole moments and the vibrational levels have been calculated. The ground state has also been investigated by CCSD(T) and different density functional DFT methods using different basis sets. The present work represents the first theoretical study of the electronic structure of the excited states of CuSe.