Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374502 | Chemical Physics | 2012 | 7 Pages |
Abstract
⺠In this article we show a procedure to get accurate NMR ÏRef of Si and Sn. ⺠Calculations of Ï on more than three heavy-atom-containing molecules are given. ⺠Our results are closer to δexp than previous calculations for SnX4 (X = H, Cl, Br, I). ⺠Optimized basis sets were considered for full R and NR calculations of NMR J and Ï. ⺠Relativistic effects enlarge electron correlation effects on J-couplings.
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Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alejandro F. Maldonado, Carlos A. Gimenez, Gustavo A. Aucar,