Ab initio molecular orbital theory has been used to study the mechanism of the formation of C,H, ' from the reaction of CH,+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G\* \* ; single point energies of all the critical structures were compute
✦ LIBER ✦
The enthalpy of formation of trioxy radicals ROOO (R = H, CH3, C2H5). An ab initio study
✍ Scribed by T.P.W. Jungkamp; J.H. Seinfeld
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 43 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0009-2614
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