AB-INITIO MOLECULAR-ORBITAL STUDY OF THE HYDROGEN PEROXIDE-WATER COMPLEX (HOOH ... H2O)

A theoretical study of the hydrogen peroxide-water (HPW) complex is pr esented, We analyze the ab initio quantum-mechanical calculations at t he Hartree-Fock (HF), Moller-Plesset (MP2, MP4) levels of theory. Line ar, cyclic, and transition estate structures were determined. Correcti on for the basis set superposition error (BSSE) was taken into account by applying the counterpoise procedure. The 6-31G(*) and 6-311G(3d,2 p) basis sets with and without diffuse functions were employed. A stud y of the topology of the charge density for the cyclic structures 2 an d 3 was performed.