Abstract
Spectroscopic properties of H 2 O 2 –HO 2 have been re-investigated by post Hartree–Fock methods including anharmonic vibrational effects through a second order perturbative approach. The results have been compared to recent experimental data. The very low barrier height computed for the conversion of the five-membered complex into its more stable six-membered counterpart (27 cm −1 ) explains why only the six-membered hydrogen-bonded complex is observed in argon matrices. The calculated anharmonic frequencies of the latter complex are in excellent agreement with experimental data.
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