## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__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 Fe(CO)n(n= 1–3)
✍ Scribed by Hiroaki Honda; Takeshi Noro; Eisaku Miyoshi
- Book ID
- 105886845
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 171 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1432-2234
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An ab initio molecular orbital calculation has been carried out for three different conformations of I,3 propanediol, onr: ol'\vhich permits intrumolccular hvdroscn bonding. This is the first intrnmolwular H-bond stlidied by ab initio quanium mecllanicltl methods. The Af:' for H-bond Vormztion is co