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RelTh RU

Advanced theoretical relativistic investigations

The RelTh RU is coordinated by the project leader Dr Leonardo Belpassi of ISTM-CNR in collaboration with the research group of Prof Francesco Tarantelli of the University of Perugia.

Expertise

  • relativistic 4-component Dirac-Kohn-Sham method and implementation (code BERTHA)
  • analysis of the chemical bond in noble gas-gold compounds and of the alkali aurides by partial integration of the variation of electronic density
  • Dewar-Chat-Duncanson σ-donation (ligand-metal) and π-retrodonation (metal-ligand) modeling

Tasks

  • understand the nature of the Au-C bond in [L-Au-S]X
  • theoretical characterization of the interionic structure of [L-Au-S]X complexes in solution by DFT (Density Functional Theory) calculations
  • reaction mechanisms: reaction paths and Car-Parrinello calculations