| Popis: |
The theoretical calculations for H (X O )H (X=C or Si, n=1~5) have been considered at various lev- els of theory to compare with the experimental results. The optimized geometries, harmonic vibrational frequencies, and polimerization energies are evaluated to elucidate the possibility to become a polymer. The harmonic vibrational fre- quencies for the molecules considered in this study show all real numbers implying true minima. We also confirmed that the extended molecules can not affect fundamental structures. We may conclude that H (Si O )H (n=1~5) can be polimerized with the addition of SiO monomer from the result of large polimerizaton energy of -103.1 kcal/mol. |
