Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (X&[DOUBLE BOND];F, C1, Br, and I)

@article{Schwerdtfeger1993TheoreticalIO,
  title={Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (X&[DOUBLE BOND];F, C1, Br, and I)},
  author={Peter Schwerdtfeger and Josef Ischtwan},
  journal={Journal of Computational Chemistry},
  year={1993},
  volume={14},
  pages={913-921}
}
Relativistic and electron correlation effects in thallium halides TlX and TlX3 (XF, Cl, Br, and I) are investigated by extensive ab initio configuration interaction calculations. Spin–orbit coupling is included at the Hartree–Fock level for the diatomic TlBr and TlI. At the best level of treatment of electron correlation (quadratic configuration interaction), the calculated molecular properties are in good agreement with experimental results, i.e., for the diatomic thallium halides deviations… CONTINUE READING