Tl-Tl Interactions in Tl Dimer Investigated by Relativistic and Nonrelativistic EHT Calculations

Tl-Tl Interactions in Tl Dimer Investigated by Relativistic and Nonrelativistic EHT Calculations

Interactions between Tl atoms for the Tl dimer are studied by relativistic and nonrelativistic EHT methods. Relativistic bond weakening for the Tl dimer is qualitatively explained by comparing orbital energies from relativistic and nonrelativistic calculations. It is also shown that significant overlap exists, especially for 6p orbitals, at the internuclear distance larger than 4 ${\AA}$, implying that Tl-Tl interaction is not just the electrostatic interaction in the recently discovered dimeric thallacarborane.

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