Skip to main content
European Commission logo print header
Contenu archivé le 2022-12-23

Structure and reactivity of molecular ions

Objectif



a) The semiempirical diatomic-in-molecules (DIM) method has shown remarkable efficency in treating clusters of positively charged rare gases. However, it still suffers from insufficient accurate dimer potentials needed as input. Very accurate full ab initio calculations are presently possible. The suggested project is to perform such calculations in collaboration with X. Gadea. (Toulouse). In the next step, the experience of the Prague groupe and of P.J. Kuntz (Berlin) in application of the DIM method will be used for the construction of selected model DIM hamiltonians. In succession, the hemiquantal dynamics with the whole DIM basis (HWD) method, developed by X. Gadea in Toulouse will be used for a multisurface dynamic treatment of the ionic rare gas cluster system. These calculations should enable comparison of experimental results such as photoabsorption spectra and/or photofragment kinetic energy distributions.
b) The model DIM hamiltonian and ab initio MRD-CI techniques will be used to study elementary chemical processes of positive ions, for which new experimental data will be provided by the group of Z. Herman. Information about collisional mechanism of these processes can be obtained already from the analysis of topografic properties of the pertinent potential energy surfaces. In addition an effort will be taken to develop full DIM surfaces, enabling application of the dynamic HWD method (in cooperation with P.J. Kuntz and X. Gadea) to some selected systems.

Appel à propositions

Data not available

Régime de financement

CSC - Cost-sharing contracts

Coordinateur

UNIVERSITE DE PARIS-SUD XI
Contribution de l’UE
Aucune donnée
Adresse
Universite de Paris-Sud, Bat. 351
91405 ORSAY
France

Voir sur la carte

Coût total
Aucune donnée

Participants (1)