✦ LIBER ✦
Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane:Ab initio, density functional, and molecular mechanics (MM3) studies
✍ Scribed by Cho, Soo Gyeong; Rim, One Kwon; Park, Gyoosoon
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 169 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
‡ Ž . ⌬G 298 K values were in good agreement with experimental values published recently. In addition, we also performed MM3 calculations on Si H and 2 6 Si Me . MM3 calculated rotational barriers and thermodynamic properties were 2 6 compared with high level ab initio results. Based on this comparison, MM3 calculations reproduced high level ab initio results in rotational barriers and thermodynamic properties of Si H derivatives including vibrational energies 2 6
and entropies, although large errors exist in some vibrational frequencies.