Molecular structure of the hydroperoxyl anion (HO−2 )

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Abstract
The equilibrium geometry of ground state HO−2 (1A′) has been determined by an ab initio multiconfiguration self‐consistent field gradient optimization method using 14 active space molecular orbitals in a double zeta+polarization+(two different) diffuse Gaussian function basis sets. The calculated geometry is R(O–O)=1.498 Å, R(O–H)=0.962 Å, and ∠HOO=99.8°. For comparison purposes, parallel results were also obtained for the ground states of O, O−, O2, O−2 , and HO2. For a given basis set the calculated adiabatic electron affinities of O, O2, and HO2 are all found to differ by a constant value ±0.05 eV relative to their respective experimental values, suggesting that the errors in the molecular cases are essentially atomic in nature.