Structures and Energies of Disilicon Dicarbide, C2Si2

Koop Lammertsma, Osman F. Güner

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58 Citations (Scopus)


The structures and energies of the binary disilicon dicarbide C2Si2 in the lowest singlet and triplet states have been investigated by ab initio MO theory. Full fourth-order Møller-Plesset (MP4) perturbation theory is employed on HF/6-31G*-optimized geometries. Rhombic dicarbide 5s is the global C2Si2 minimum and 8.5 kcal/mol more stable than the rhomboidal structure 6s, which contains an inverted tricoordinate carbon as well as an inverted tricoordinate silicon. Both cyclic structures are energetically favored over a linear triplet isomer. Whereas the relative energies are very sensitive to electron correlation effects, addition of diffuse functions at the Hartree-Fock level (HF/6-31+G*) has little influence.

Original languageEnglish
Pages (from-to)5239-5245
Number of pages7
JournalJournal of the American Chemical Society
Issue number16
Publication statusPublished - Aug 1988
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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