Molecular structure of the hydroperoxyl anion (HO2-)

Drora Cohen, Harold Basch, Roman Osman

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The equilibrium geometry of ground state HO2-( 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, O2-, 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.

Original languageEnglish
Pages (from-to)5684-5686
Number of pages3
JournalJournal of Chemical Physics
Issue number11
StatePublished - 1984


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