doi.org/10.1021/jp202278f
Original paper

Relativistic Effect on 77Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation

..., Masahiko Hada
36
Volume: 115, Issue: 31, Pages: 8721 - 8730
Published: Jul 18, 2011
Abstract
The relativistic effects on absolute magnetic shielding tensors (σ(Se)) are explicitly evaluated for various selenium species (40 species) with the DFT(BLYP)-GIAO method. Calculations are performed under relativistic and nonrelativistic conditions with the Slater-type basis sets in ADF 2010 in the framework of ZORA, employing the optimized structures under nonrelativistic conditions at B3LYP of Gaussian 03. Quadruple zeta all electron with four...
Paper Fields
Paper Details
Title
Relativistic Effect on 77Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation
DOI
doi.org/10.1021/jp202278f
Published Date
Jul 18, 2011
Volume
115
Issue
31
Pages
8721 - 8730
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