Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations
β Scribed by Fiedler, Luke; Gao, Jiali; Truhlar, Donald G.
- Book ID
- 118268751
- Publisher
- American Chemical Society
- Year
- 2011
- Tongue
- English
- Weight
- 714 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1549-9618
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 molecular and electronic structures of the dications of three homonuclear and three heteronuclear dichalcogenacyclooctanes (chalcogen β«Χ‘β¬ S, Se, or Te) were investigated by ab initio molecular orbital calculations. Four energy-minimum structures were located for each dication. Three of those (ch