Theoretica chimica acta

, Volume 89, Issue 1, pp 1–12 | Cite as

Comparison of methods to estimate geometric and electronic properties on sulfur containing compounds

  • Ibon Alkorta


The geometric and electronic properties of 22 sulfur derivatives have been calculated using semiempirical (PM3) andab initio molecular orbital and local density functional (LDF) methods. Theab initio molecular orbital calculations have been carried out at the Hartree-Fock (HF) and second-order Moller-Plesset (MP2) level with the STO-3G*, MINI-1*, MIDI-1*, and 6-31G* basis sets.

The results show that the semiempirical method PM3 poorly describes the geometries and dipole moments of these compounds. The LDF method provides a very good description of the dipole moment; however, the bond distances predicted by this method are consistently longer than the experimental ones. Finally, the MIDI-1* and 6-31G* basis sets provide good geometrical results at the HF level but only the MIDI-1* is able to reproduce the experimental dipole moments at this level of theory. In the case of the 6-31G* basis set, the MP2 level is needed to provide good dipole moments.

Key words

Sulfur compounds Semiempirical andab initio methods Local density functional theory 


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Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • Ibon Alkorta
    • 1
  1. 1.Molecular Research InstitutePalo AltoUSA

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