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29 Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects

✍ Scribed by Moravetski, Viktor; Hill, Jörg-R.; Eichler, Uwe; Cheetham, Anthony K.; Sauer, Joachim

Book ID
120488387
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
175 KB
Volume
118
Category
Article
ISSN
0002-7863

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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).