Abstract
Ab initio calculations on the potential energy curves and electronic structures of the ground and low-lying electronic states for the mixed transition metal dimer CrCu have been carried out by using the internally contracted multireference singles and doubles configuration interaction method MRCI(SD) + Q. The spectroscopic constants of the selected electronic states were obtained. The results are presented supporting the 6Σ + ground state, by contrast to the assigned ground state 4Σ in ESR of CrCu. The electronic structures of the ground state and the low-lying states are multireference in character, and the ground state 6Σ + is mainly dominated by strong intra-atomic d–d exchange interactions on the atom Cr.
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