A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of alpha-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF).
✦ LIBER ✦
Ab Initio and DFT Study of the 29 Si NMR Chemical Shifts in RSi⋮SiR
✍ Scribed by Karni, Miriam; Apeloig, Yitzhak; Takagi, Nozomi; Nagase, Shigeru
- Book ID
- 121866195
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 269 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0276-7333
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