https://doi.org/10.1140/epjp/s13360-025-06169-4
Regular Article
Covalency and energy properties of inter-molecular interaction between ozone and N2, CO monomers
School of Physics and Electronics, Henan University, 475004, Kaifeng, People’s Republic of China
Received:
28
January
2025
Accepted:
21
February
2025
Published online:
17
March
2025
First principle calculations were performed on the structures, energy properties, and covalent character of weak inter-molecular interactions of O3…CO, O3…OC and O3…N2 dimers. SAPT analysis demonstrates the importance of dispersion energies with contributions to the total inter-molecular interaction energies of 47–61%; and the electrostatic energies show increasing importance for the enhanced inter-molecular interactions with contributions of about 31–41%. Within the frame of AIM theory, dual parameters at bond critical points (BCP), Laplacian and energy density values, indicate the noncovalent regime of weak inter-molecular interactions. Meanwhile, values of ELF and -G/V ratio confirm the non-covalent character. Quantitative results given by NRT show “zero” covalent contributions. Furthermore, analysis of delocalization index (DI) shows negligible shared electrons by the inter-molecular interaction atomic pair basins.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
