Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite
✍ Scribed by Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 558 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extrapolations. The vibrational frequencies are calculated by the Numerov-Cooley method.
The direction of the frequency shift is found to be related to the orientation of the diatomic molecule with respect to the cation. The results are compared with experimental data on induced infrared bands of H2 and N2 adsorbed in NaA zeolite.