A GIAO-DFT
Approach to the Calculation of NMR Parameters Quantitative Results and
Qualitative Interpretations:
Tom Ziegler,
Georg Schreckenbach, Yosadara Ruiz-Morales, Stephen,K. Wolff , Yang
Khandogin and Sergei Patchkovskii.
Department
of Chemistry, University of Calgary,Calgary,Alberta, Canada T2N 1N4.
We present new implementations and applications
based on the ADF (Amsterdam Density Functional program system ) GIAO-DFT
scheme for the calculation of shifts and spin-spin coupling constants.
Results will be presented from shift and coupling calculations based on
a new implementation that includes spin orbit-coupling and a fully relativistic
treatment within the Zero-Order-Regular-Approximation. The GIAO scheme
in general lends itself well to qualitative interpretations. This will
be demonstrated in connection with calculations on organic, inorganic and
organometallic compounds containg elements as heavy as 195Au
and 199Hg.