An embedded cluster model, including both the electrostatic potential of the infinite crystal and electron correlation, is used to predict the adsorption energies of NH 3 and NH~-in zeolites. The importance of both effects is shown by comparison of the calculated difference of the zeolite proton aff
Molecular Modeling of Interactions in Zeolites: An Ab Initio Embedded Cluster Study of NH 3 Adsorption in Chabazite
β Scribed by Vollmer, James M.; Stefanovich, Eugene V.; Truong, Thanh N.
- Book ID
- 126795815
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 89 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0022-3654
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