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Abstract: (Chemical Abstract 1998, 129:166438)
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A systematic study of the ability of a broad family of density functional methods and
basis set have been carried out on hydrogen peroxide.
Calculations have been performed using different basis sets from 3-21G to
6-311+G(3d,2p). Various local and nonlocal exchange, exchange-correlation and
hybrid functionals have been applied in order to study the structure the energetic and
the vibrational properties of hydrogen peroxide. The comparison with the experimental
data and also with results coming from ab initio methods (HF, and correlated levels)
shows good performance of nonlocal density functional methods for the description
of the hydrogen peroxide geometry specially the torsion angle t, when we use basis sets of
enough quality (at least basis sets with polarization function on oxygen).
Different density functionals have been used in orderto study the cis and trans rotational
transition states, using 6-31G(2d,p) and 6-31+G(2d,p) basis sets.
The calculated torsional barriers and zero-point vibrational energies (ZPE)
are in very good agreement with experimental values.
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