Comparative analysis of interaction potentials of the ozone molecule with atoms of the noble gases: O3-Ar and O3-He complexes
The interaction energy for ozone molecule with atoms of noble gases (Ar and He) was analyzed. The coupled cluster methods CCSD(T) and CCSD(T)-F12 with orbital basis sets including electrons from diffuse orbitals (aug-cc-pVXZ for X = D, T, Q, 5, … CBS) were applied. The geometrical configurations corresponding to the global minima were revealed. The full three-dimensional grids of the interactional potentials with more than 4800(5300) points were fitted with root-mean-square deviations of 0.421(0.567) cm-1 for O3-Ar(He). In the case of O3-He the interaction energy was additionally calculated when one internal coordinate of ozone was stretched Δ r 1 = 0.2 and 0.4 a 0.
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Keywords
озон, аргон, гелий, энергия взаимодействия, поверхность потенциальной энергии, столкновительная динамика, ab initio, ozone, argon, helium, interaction energy, potential energy surface, collisional dynamics, ab initioAuthors
| Name | Organization | |
| Egorov O.V. | National Research Tomsk State University; V.E. Zuev Institute of Atmospheric Optics Russian Academy of Sciences Siberian Branch | egrvoleg@gmail.com |
| Tretyakov A.K. | National Research Tomsk State University | dr.akim1998@yandex.ru |
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