AB-INITIO MOLECULAR-ORBITAL CALCULATION OF THE HYDROGEN-PEROXIDE DIMER - STUDY OF BASIS-SET SUPERPOSITION ERROR

A theoretical study of the hydrogen peroxide cyclic dimers is presente d, analyzing the ab initio quantum-mechanical calculations at the corr elated level using Hartree-Fock (HF), and second-order Moller-Plesset theory (MP2). Correction for the basis set superposition error (BSSE) was taken into account applying the counterpoise procedure. A wide ran ge of basis sets (minimal, double zeta (DZ), triple zeta (TZ), and ext ended 6-311(3d,2p) basis set) was employed for the minimum-energy conf ormation obtained.