Objective 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. Programme(s) IC-PECO/COPERNICUS - Scientific and technological cooperation between the European Community and European non-member countries, 1992- Topic(s) 0401 - CEEC participation in HUMAN CAPITAL & MOBILITY programme (NETWORKS) Call for proposal Data not available Funding Scheme CSC - Cost-sharing contracts Coordinator UNIVERSITE DE PARIS-SUD XI EU contribution No data Address Universite de Paris-Sud, Bat. 351 91405 ORSAY France See on map Total cost No data Participants (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all INSTITUTE OF PHYSICAL CHEMISTRY AND ELECTROCHEMISTRY J. HEYROVSKY - ACADEMY OF SCIENCES OF THE CZECH REPUBLIC Czechia EU contribution No data Address 3,DOLEJSKOVA 3 18223 PRAHA 8 See on map Total cost No data
