Analysis of radial cross sections of the potential energy of the interacting O₃-O₂ complex | Izvestiya vuzov. Fizika. 2022. № 3. DOI: 10.17223/00213411/65/3/10

Analysis of radial cross sections of the potential energy of the interacting O₃-O₂ complex

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.

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Keywords

ozone, oxygen, interaction energy, ab initio

Authors

Name	Organization	E-mail
Egorov O.V.	National Research Tomsk State University; V.E. Zuev Institute of Atmospheric Optics SB RAS	egrvoleg@gmail.com
Kalugina Yu.N.	National Research Tomsk State University; Institute of Spectroscopy RAS	yulia.kalugina@gmail.com

Всего: 2

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