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POTENTIAL ENERGY SURFACES for MOLECULAR SPECTROSCOPY AND DYNAMICS

Objective



This network creates opportunities for young researchers to become acquainted with quantum chemical and quantum dynamical methodes which are chemical reaction. The purpose of the proposed network is the development and application of the new methods studies of the spectroscopy, developed and applied by leading groups in Europe. Expertise in both these photochemistry, and reaction dynamics of radicals, molecular ions, and traditionally distinct research fields is required for a modern approach to molecular clusters. This requires expertise in quantum chemistry, molecular molecular physics and chemistry. The proprosal is that the Network will fund continuously for three years postdoctoral visitors with the following spectroscopy, and molecular dynamics, and close collaboration between leading European research groups working in these different fields in the partition in man-months: 24 (Bo), 36 (Ca), 36 (Co3), 12 (Co4), 24 (He), 24 (Ma), 30 (Mv), 36 (Pe), 40 (St), and 30 (Su). They will perform research in essential feature of the network. Five groups in the network (Ca, St, one of the principal areas of interest : accurate methods of Quantum Su,Bo, Co4) will collaborate on the development and investigation of new quantum chemical methods for computing accurate ground- and excited-state Chemistry and computer techniques for potential energy surfaces, representation and modeling of PES, bound states and dynamics on potential PES. Particular projects will focus on : (A) improvement of density energy surfaces. The network will enable exchange of students between functional theory (Bo, Ca, Su), (b) local electron correlation and truncated different laboratories favouring the exchange of expertise and the Configuration Interaction (CI), (St, Bo, Co4), and (c) Multireference- and levelling of the quality of Research, different laboratories favouring the Full CI methods (Bo, St, Su, Co4). The numerical techniques for the exchange of expertise and the levelling of the quality of research. All generation of PES will be improved by exploiting the computational groups have a reputation for training graduate students and post doctorals resources of parallel computers; large packages for Quantum Chemistry, in the development of new methodology and writing of software for quantum CADPAC (Ca), MOLPRO (St, Su), FULLCI (Bo), PEDICI (Co3) will be converted and implemented on parallel computers. Non adiabatic couplings between PES, chemistry, spectroscopic and dynamical studies.
particularly the spin-orbit coupling, will be computed (Bo, Co4, St, Su) and used in theoretical studies of the photodissociation mechanism and dynamics of molecules of atmospheric interest (Mv, St). Numerical or analytic representations of the PES will be investigated by the Perugia (Pe) group, which will also provide additional data for the long range parts of reactive PES from its scattering experiments. Empirical correlation rules, important for the spectroscopic levels of ionic rare-gas clusters (Su) and for the dynamics of reactions of open shell atoms and molecules (Co3, St), will be developed (Pe). The bound rovibrational spectroscopic levels on the PES will be computed using variational methods (Ca, He, Mv) and perturbation theory (Bo, Ca, He), and used for the analyse of high resolution spectral data from the Helsinki group and to investigate selective mode excitations and photochemistry with femtosecond laser pulses (Mv). Using the PES dynamical studies will be performed for selected chemical reactions to simulate non-equilibrium processes in the atmosphere, combustion, and of interest for industrial applications : catalytic reactions (Co3) the photodissociation dynamics of excited states (St, Mv), and the photodissociation of triatomic and larger van der Waals Clusters. Gas-metal interactions will also be studies (Ma).

Call for proposal

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Coordinator

UNIVERSITY OF BOLOGNA
EU contribution
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Address
Viale Risorgimento 4
40136 BOLOGNA
Italy

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Participants (8)