## 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
Ab initio molecular orbital study of dialuminum-ethylene complexes
β Scribed by Suk Ping So
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 546 KB
- Volume
- 420
- Category
- Article
- ISSN
- 0022-328X
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Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec
## Abstract Using a 6β311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal
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