| Abstract
| - The separation between the 3B1 and 1A1 states of Ni(O2) is computed using density functional theory (DFT),internally contracted multireference configuration interaction with the multireference analogue of the Davidsoncorrection (IC-MRCI+Q), and coupled-cluster with single and double (and perturbative) triple excitations(CCSD(T)) approaches. Although IC-MRCI+Q and DFT both predict a 3B1 ground state, the CCSD(T) predictsa 1A1 ground state. We suggest that the true separation lies between the IC-MRCI+Q and CCSD(T) values,and that the ground state is likely 1A1, despite the IC-MRCI+Q result. We also show that Ni(O2)- has aquartet ground state and, therefore, the 1A1 state of Ni(O2) is probably not observed in the anion photoelectronspectra.
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