Анализ радиальных сечений потенциальной энергии взаимодействующего комплекса O3-O2

Abstract

The article presents preliminary results for the potential energy calculations of the interacting O3-O2 complex. The study of this complex is important for modeling the reaction of the ozone formation in the stratospheric layer of the Earth's atmosphere. The calculations were carried out from the first principles ( ab initio ) of the quantum theory using the explicitly correlated spin-unrestricted coupled clusters method [UCCSD(T)-F12a] in a combination with the correlation-consistent basis set [aug-cc-pVTZ] to describe the molecular orbitals. The obtained radial dependences at the selected angular orientations are discussed in comparison with the O3-N2 complex.