| Abstract: | Quantumchemical Investigations on the Stability of Si? F Species Semiempirical MO calculations (EHT, CNDO/2) have been used to examine the stability of Si—F-species (SiF62?, SiF4 planar and tetrahedral, SiF3+ planar and pyramidal, and SiF2 (SiF22+) linear and angled). The calculations showed, that the appearance of planar structures is possible from the energetical point in solid state reactions. In the case of SiF2 (SiF22+) it was not possible to find an energetic difference between linear and not linear forms. The neutral form is energetic more stable than SiF22+. A comparison of investigated species shows, that with growing bonding angle and in this way with decreasing number of fluorine atoms in the molecule the bond lengths are decreased. The EHT-bond energies become more negative in the same way. |
