Relativistic effects in molecules: pseudopotential calculations for TIH+, TIH and TIH3

Nonrelativistic, relativistic and semiempirical pseudopotentials have been used for investigating the effects of relativity and correlation on molecular properties (bond lengths, dissociation energies, force constants, multipole moments and ionization energies) of TIH+, TIH and TIH3. Spin-orbit effects are taken into account by using a quasirelativistic two-component pseudopotential. The influence of the core-valence correlation is accounted for by a core-polarization potential. Results obtained with the semiempirical pseudopotentials are in good agreement with experiment.

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