Abstrakt

Modeling of processes in hydrogen peroxide

Petro A.Kondratenko, Yuriy M.Lopatkin, Anna G.Malashenko, Tatyana N.Sakun

Using ofmodeling of processes in the molecule of hydrogen peroxide and quantum-chemical calculations it was shown that the radiolysis of water leads to homolytic dissociation of H2O with the high quantumyield; catalytic decomposition of the peroxide is carried out in Fe2+ complex with water molecules and hydrogen peroxide providing exothermicity of the fracturing process H2O2 in two OH radicals; intermediate product H2O-O, formed in the presence of the catalyst, exhibits instability with the activation energy of ~ 0.8 eV; the excitation of the molecule of hydrogen peroxide in any excited state leads to rupture of the O-O bond with the quantum yield close to one; the photodissociation of the hydrogen peroxide molecule with a break of OH bond will appear under excitation in the absorption band of the S0ï‚®S3 and higher; conversion reaction of left hydrogen peroxide conformer to right one and vice versa is possible in a strong external electric field.