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