The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo
The Solution Structure of (Me3Si)3CSiBr—An Ab Initio/NMR Study
✍ Scribed by Michaela Flock; Alk Dransfeld
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 133 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0947-6539
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The result of an ab initio investigation on the hypothetical system N C 8 12 is presented. This is a fullerene-like structure with T symmetry. Calculations have been h Ž . Ž . performed at self-consistent field SCF , second-order Møller-Plesset MP2 , and density Ž . Ž . functional theory DFT level,