Theoretical study of the uv photodissociation of ozone

Lines connect the coordinator with its partners. CORDIS does not always give exact coordinates for projects before 2014. These points are placed at city or country level.

Project objective

The proposed work is focussed on the calculation of the photodissociati spectrum and the photofragment distributions of ozone in a multisurface description. A whole manifold of electronic states are considered for the photodissociation process. These are the excited states 1B2, 1A2 and the repulsive state R. This three-dimensional study will allow for a close comparison to exact experimental results. A second point concerns the effect of temperature on both the absorption spectrum and the fragment distributions, which has to be studied in a J#O calculation. The formulation of the proposed calculations consists on the use of hyperspherical coordinates, as they allow full handling of the permutation-inversion symetry in ozone and the use of a basis set of hyperspherical harmonics as primary representation. Two different studies will be conducted using this new formulation: a multisurface approach to the dissociation process of a wavepacket evolution using the Chebycheff propagator, and a Lanczos based calculation of the photodissociation spectrum for a total angular momentum value J=10. These calculations also provide a test of the accuracy of the existing potential energy surfaces by a direct comparison to the experimental results.

Original text from CORDIS.

Participants

• Université des Sciences et Techniquesdu Languedoc - Montpellier 2 · MontpellierCoordinatorFrance
• Not availableCity levelSpain

Links

• View on CORDIS