Interaction between O3 and H2O2: A theoretical study

Four complexes were found as stable structures of O3–H2O2 by using B3LYP, MP2, and QCISD methods with a wide range of basis sets. The excitation energy of the O3–H2O2 complexes was calculated using time-dependent density functional theory. The natural bond orbital analysis and the Bader’s quantum theory of atoms in molecules have been employed to elucidate the interaction characteristics of the O3–H2O2 complexes. Two different intermolecular interactions were predicted that participate in the formation of complexes, namely: conventional O⋯H hydrogen bond and O⋯O contact. The electron density, ρ, at O⋯H bond critical point is strongly correlated with the interaction energy and Fock matrix element Fij.