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Abstract: (Chemical Abstract 1993, 119:80677)
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A theoretical study of the hydrogen peroxide cyclic dimers is presented,
analyzing the ab initio quantum-mechanical calculations at the
correlated level using Hartree-Fock (HF), and second-order
Møller-Plesset theory (MP2). Correction for the basis sets superposition error (BSSE) was taken into
account applying the counterpoise procedure. A wide range of
basis sets (minimal, double zeta (DZ), triple zeta (TZ),
and extended 6-311G(3d,2p) basis set) was employed for the
minimum-energy conformation obtained.
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