Study of electronic and dynamic properties of large van der waals complexes

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Project objective

Research objectives and content The principal objective of the research project is the theoretical evaluation of electronic and dynamic properties of large van der Waals complexes. The coupled cluster approach has proven powerful in describing weakly bounded systems and is actually the only theoretical method that offer and accuracy of 1 cm-1 in e.g. dissociation energies. The treatment of large complexes requires large scale computations, using so-called integral-direct techniques. The first part of the project is devoted to further developing these techniques for treating the singlet and triplet excited states of van der Waals complexes. Ones implemented, the method will be applied to the study of interesting complexes for which accurate experimental data are available, and to predict the properties of others still not studied experimentally. Training content (objective, benefit and expected impact) The main objective is to establish a new research line at U. Santiago by enabling host institution researchers and Ph.D. students to participate in a state of the art research project and gain training through the proposed courses and lectures. Links with industry / industrial relevance (22) The method will be applied to the study of van der Waals molecules that play a key role as models for processes like solvation and adsorption, both essential in many industrial chemical reactions.

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Participants

• UNIVERSIDADE DE SANTIAGO DE COMPOSTELA · SANTIAGO DE COMPOSTELACoordinatorSpain

Links

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