## 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)/6β311+G(2d,p)//MP2/6β31G(d,p). Calculated reaction rate constants at the high pressure limit indicate that the major initial chan
Theoretical studies on the unimolecular decomposition of nitroglycerin
β Scribed by Yan, Qingli; Zhu, Weihua; Pang, Aimin; Chi, Xuhui; Du, Xijuan; Xiao, Heming
- Book ID
- 120808909
- Publisher
- Springer-Verlag
- Year
- 2013
- Tongue
- English
- Weight
- 480 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
## Abstract The decomposition pathways of chloromethanol have been studied by __ab initio__ calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6β31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eigh
The unimolecular decomposition of acetamidine to ammonia and acetoninile was examined by ab initio methods. Stationary points, i.e. the reactant, product and transition structures, have been characterized. The process has an asynchronous mechanism, the transition state being described as a four-memb