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arXiv · 1210.7728

Long-range interactions in the ozone molecule: spectroscopic and dynamical points of view

Maxence Lepers·Béatrice Bussery-Honvault·Olivier Dulieu
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Abstract

Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have calculated the interaction energy induced by the permanent electric quadrupoles of O and O$_2$ and the van der Waals energy. On one hand we determined the 27 electronic potential energy surfaces including spin-orbit connected to the O$(^3P)$ + O$_2(^3\Sigma_g^-)$ dissociation limit of the O--O$_2$ complex. On the other hand we computed the potential energy curves characterizing the interaction between O$(^3P)$ and a O$_2(^3\Sigma_g^-)$ molecule in its lowest vibrational level and in a low rotational level. Such curves are found adiabatic to a good approximation, namely they are only weakly coupled to each other. These results represent a first step for modeling the spectroscopy of ozone bound levels close to the dissociation limit, as well as the low energy collisions between O and O$_2$ thus complementing the knowledge relevant for the ozone formation mechanism.

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Maxence Lepers, Béatrice Bussery-Honvault, Olivier Dulieu. 2012-10-29. Long-range interactions in the ozone molecule: spectroscopic and dynamical points of view. https://doi.org/10.1063/1.4770054

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