Geometry of the LiO2 radical

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Abstract
Ab initio quantum mechanical calculations have been carried out for the two lowest electronic doublet states of the lithium dioxide molecule. The results are pertinent to possible crossed molecular beam experiments and to matrix isolation spectroscopy. A qualitative discussion of the electronic structure changes accompanying the Li + O2 and LiO + O reactions is given. For the quantitative calculations, a contracted Gaussian basis set was used, designated Li (9s 4p/4s 2p), O (9s 5p/4s 3p). For isosceles triangle configurations, the 2A2 state is the electronic ground state, with equilibrium geometry r(LiO) = 1.82 Å and θ(O–Li–O) = 44.5°. The 2B2 state is predicted to lie 14 kcal/mole higher with r(LiO) = 1.76 Å and θ(O–Li–O) = 46.5°. For C∞v geometry the 2Π state bond distances were predicted, R(Li–O) = 1.62 Å and R(O–O) = 1.35 Å. There appears to be little or no barrier between the C2v and C∞v forms.

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