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