Ab initio studies of NH3 ·· X2 complexes
✍ Scribed by G.V. Kulkarni; Asish K. Chandra
- Book ID
- 119116761
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 368 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0166-1280
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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
The reaction Y + + NH, + Y'NH + H, was theoretically investigated by ab initio MO methods. Two possible pathways (1-1 H, loss and 1-2 H, loss) on the singlet potential energy surface and reaction mechanism were examined and discussed. The singlet and triplet PESs of this reaction system were compare