Mechanism of the CH3NH2–HNO2 reaction: Ab initio DFT/TST study
✍ Scribed by Amit S. Tiwary; Asok K. Mukherjee
- Book ID
- 108285966
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 665 KB
- Volume
- 909
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
The geometries of the reactant, products, and transition state of the title reaction were optimized at the UHF and UMP2 levels with the double and triple zeta basis sets as well as polarization functions by using the energy-gradient method. The potential-energy barrier for this reaction is 3.73 kcal
## Abstract The kinetics and mechanism for the reaction of NH~2~ with HNO have been investigated by ab initio calculations with rate constant prediction. The potential energy surface of this reaction has been computed by single‐point calculations at the CCSD(T)/6‐311+G(3__df__, 2__p__) level based