We report about the spin-orbit effects on the aromaticity of the B4 2-,Al4 2-,Ga4 2-, In4 2- and Tl4 2- clusters via the magnetically-induced current density method. All-electron density functional theory (DFT) calculations were carried out using the four-component Dirac-Coulomb (DC) Hamiltonian, including scalar and spin-orbit relativistic effects. The relativistic values for ring current strengths were obtained by numerical integration over the current flow. These values were compared to the scalar relativistic and non-relativistic values, in order to assess the corresponding contributions to aromaticity. It was found that in the heavy cluster, Tl4 2-, there is a significant influence of both scalar and spin-orbit relativistic effects.
- Current density
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry