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Abstract: (Chemical Abstract 1994, 121:164356)
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Ab initio molecular orbital calculations have been performed in the study of the
hydrogen-bonded complexes between hydrogen peroxide and hydrogen halide
(XH, X = F, Cl). Five stationary points are
characterized (structures 1-5); using different basis sets (6-31G**
and 6-311G(3d,2p)), with and without adding diffuse functions, and employing different
levels of theory (HF, MP2, MP4(SDTQ)).
The nature of the studied structures has been analyzed; structures 1-3,
and 5 are true minima, and structures 2, and 4 are transition states.
The binding energies of these complexes have been determined and corrected for the basis
set superposition error (BSSE).
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