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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
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Programme(s)
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
34095 Montpellier
France
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