Long-range interactions in the ozone molecule: spectroscopic and dynamical points of view
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 O2(3g-), both in their electronic ground state. We have calculated the interaction energy induced by the permanent electric quadrupoles of O and O2 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) + O2(3g-) dissociation limit of the O--O2 complex. On the other hand we computed the potential energy curves characterizing the interaction between O(3P) and a O2(3g-) 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 O2 thus complementing the knowledge relevant for the ozone formation mechanism.
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