Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the
The molecular orbital study of the structures and energies of bimolecular complexes of CH4 and SiH4 with water
β Scribed by P.G. Sennikov; R.I. Sharibdjanov; K. Khoudoinazarov
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 789 KB
- Volume
- 270
- Category
- Article
- ISSN
- 0022-2860
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Hartree-Fock 6-31G(d) structures for the neutral, positive ion, and negative ion bimolecular complexes of NH3 with the firstand second-row hydrides AH, (AH, = NH3,0Hz, FH, PH3, SH2, and ClH) have been determined. All of the stable neutral complexes except (NH3)2, the positive ion complexes with NH3
Diiicrences between SiHS and CH; are more significant than the similarities. The proton affinity of Sib exceeds that of CH4 by ~25 kcal/mol. but the heat of hydrogenation of SiH; is smaller than that of CH: by nearly the mrne amount. Like CH:, the Cs structures of SiH: are preferred, but SiH: is bes