Ab initio molecular orbital study of C1F, HF binary complexes
β Scribed by W.B. De Almeida; D.A. Barker; A. Hinchliffe; J.S. Craw
- Book ID
- 113257885
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 249 KB
- Volume
- 285
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The molecular geometry of 1βfluorosilatrane was optimized fully by restricted HartreeβFock (HF) calculations using the 3β21G, 3β21G(__d__) and 6β31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co
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