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 language | English |
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Pages (from-to) | 5239-5245 |
Number of pages | 7 |
Journal | Journal of the American Chemical Society |
Volume | 110 |
Issue number | 16 |
DOIs | |
Publication status | Published - Aug 1988 |
Externally published | Yes |
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry