Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH, and HOOO.


We have investigated the polyoxides HOOH, HOOOH, HOOOOH, and HOOO employing the CCSD(T) methodology, and the correlation consistent basis sets. For all molecules, we have computed fundamental vibrational frequencies, structural parameters, rotational constants, and rotation-vibration corrections. For HOOOH, we have obtained a good agreement between our… (More)
DOI: 10.1021/jp808795e


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