Structures and Energies of Disilicon Dicarbide, C2Si2

Koop Lammertsma, Osman F. Güner

Research output: Contribution to journalArticlepeer-review

58 Citations (Scopus)

Abstract

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
Volume110
Issue number16
DOIs
Publication statusPublished - Aug 1988
Externally publishedYes

ASJC Scopus subject areas

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

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