## Abstract The potential energy surface for the unimolecular decomposition of thiophenol (C~6~H~5~SH) is mapped out at two theoretical levels; BB1K/GTlarge and QCISD(T)/6‐311+G(2d,p)//MP2/6‐31G(d,p). Calculated reaction rate constants at the high pressure limit indicate that the major initial chan
Studies on the unimolecular decomposition processes of organometallic ions
✍ Scribed by J. Langó; L. Szepes; P. Császár; G. Innorta
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 656 KB
- Volume
- 269
- Category
- Article
- ISSN
- 0022-328X
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📜 SIMILAR VOLUMES
The thermal unimolecular decomposition of propynal was investigated behind reflected shock waves. The decomposition proceeded via the molecular path to produce acetylene and carbon monoxide. The Arrhenius expression for the high pressure rate constants is k, = 10'4.93 exp ( -7 1 kcal mol-'/RT) s-' i
## Abstract The decomposition pathways of chloromethanol have been studied by __ab initio__ calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6–31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eigh