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
✦ LIBER ✦
An Ab Initio Study of Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States
✍ Scribed by Dage Sundholm; Henrik Konschin; Marco Häser
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 133 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0947-6539
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