SO2...HF. An ab initio study
β Scribed by Friedlander, Marvin E.; Howell, James M.; Sapse, Anne Marie
- Book ID
- 127013688
- Publisher
- American Chemical Society
- Year
- 1983
- Tongue
- English
- Weight
- 480 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0020-1669
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be
The structure of the complex AIF,( and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local mmimum. The six-membered ring is built of two weakly deformed HF molecule