A theoretical study of the reaction of Fe+ (6D) with H2
✍ Scribed by M. Sodupe; A. Prenafeta; J.M. Lluch; A. Oliva; J. Bertrán
- Book ID
- 119117221
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 176 KB
- Volume
- 166
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
Density functional theory (B3LYP/6-31G\*) has been used to study the mechanism of deuterium/hydrogen exchange which is known to occur from mass spectrometric studies of D 2 plus FeC 5 H 6 ϩ . The computational results are in accord with the currently accepted mechanism. There is a fast equilibrium b
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