Abstract
A computational study of the structure and properties of the ground and low-lying excited electronic states of the CuF3 molecule is reported in this paper. Highly sophisticated methods were used, including the coupled-cluster singles and doubles level augmented by a perturbative correction for connected triple excitations, and the equation of motion coupled cluster method in the singles and doubles approximation. In agreement with a previous quantum chemical calculation, the present results predict a T-shaped C2v equilibrium geometry for the singlet 1A1 state, as expected. The triplet electronic states of CuF3 were investigated for the first time. The lowest triplet, 3A′2, is only 1700cm−1 above the ground 1A1 state and corresponds to a trigonal planar D3h equilibrium structure. The 3E triplet state was found to lie above the 3A′2 state by 11 000cm−1.
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