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
Ab initio study on the reaction Sc+ + NH3 → Sc+NH + H2
✍ Scribed by Ye Song
- Book ID
- 113258702
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 419 KB
- Volume
- 357
- Category
- Article
- ISSN
- 0166-1280
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