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Article Dans Une Revue Journal of Chemical Physics Année : 2012

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

Résumé

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.

Dates et versions

hal-00811453 , version 1 (10-04-2013)

Identifiants

Citer

Maxence Lepers, Béatrice Bussery-Honvault, Olivier Dulieu. Long-range interactions in the ozone molecule: spectroscopic and dynamical points of view. Journal of Chemical Physics, 2012, 137, pp.234305. ⟨10.1063/1.4770054⟩. ⟨hal-00811453⟩
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