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Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

✍ Scribed by Rodriguez-Fortea, Antonio; Alemany, Pere; Ziegler, Tom


Book ID
120311147
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
82 KB
Volume
103
Category
Article
ISSN
1089-5639

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## Abstract The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2__p__ orbitals in its basis set. It is fou