Analysis of Radial Cross Sections of the Potential Energy of the Interacting О3–O2 Complex

The article presents preliminary results of calculations of the potential energy of the interacting O 3 –O 2 complex. The study of this complex is important for modeling the ozone formation reaction in the stratospheric layer of the Earth’s atmosphere. Calculations were carried out from the first pr...

Full description

Saved in:
Bibliographic Details
Published in:Russian physics journal 2022, Vol.65 (3), p.403-409
Main Authors: Egorov, O. V., Kalugina, Yu. N.
Format: Article
Language:English
Subjects:
Condensed Matter Physics
First principles
Hadrons
Heavy Ions
Lasers
Mathematical and Computational Physics
Molecular orbitals
Nuclear Physics
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Potential energy
Quantum theory
Theoretical
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The article presents preliminary results of calculations of the potential energy of the interacting O 3 –O 2 complex. The study of this complex is important for modeling the ozone formation reaction in the stratospheric layer of the Earth’s atmosphere. Calculations were carried out from the first principles of the quantum theory (ab initio) using explicitly correlated spin-unrestricted coupled cluster method [UCCSD(T)–F12a] in combination with the correlation-consistent basis set [aug-cc-pVTZ] to describe molecular orbitals. The radial dependences obtained at selected angular orientations are discussed in comparison with the O 3 –N 2 complex.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-022-02648-8