A theoretical study was performed for the reaction of formyl cation and acetylene to give C 3 H + 3 + O in flames and C 2 H + 3 (nonclassical) + CO, both in flames and in interstellar clouds. The corresponding Potential Energy Surface (PES) was studied at the B3LYP/cc-pVTZ level of theory, and singl
Theoretical study of the dehydrogenate reaction of H2S by Sc+(1D)
β Scribed by Song Ye
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 152 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Ε½ 3 . Ε½ 1 . An ab initio study on the reaction of the ground state D and the excited state D of Sc q with methane was performed. Reaction channels on the singlet and triplet potential Ε½ . surface PES and the reaction mechanism are examined and discussed. Three regions of the potential surface was st
Different pathways of the metal-induced isomerization of D-xylose to D-xylulose are investigated and compared in detail using energy minimization and molecular dynamics simulation. Two theoretical models are constructed for the reaction: in vacuum and in the enzyme D-xylose isomerase. The vacuum mod
numbers of studies were performed until very recently on the fundamental oxidation reaction mechanism of hydrogen sulfide and related H 9 S 9 O reaction systems. The oxidation process of H 2 S (and some times the catalytic effect of SO 2 ) have been investigated in several flame studies [1 -5], and
The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4 theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a tr