Abinitio Quantum-Mechanical Calculation of the Chemical-Shift Anisotropy of the Hydrogen-Atom in the (H2o)17 Cluster
by Hinton, James F.; Guthrie, P. L.; Pulay, Peter; Wolinski, Krzysztof
The chemical shift anisotropy (DELTA-sigma) of the hydrogen atom in the (H2O)17 cluster has been calculated using the gauge-independent atomic orbital method (GIAO). The value obtained of DELTA-sigma = 34.83 ppm is in agreement with the experimental value determined for ice obtained by two independent studies. The calculated chemical shift results presented illustrate the use of an efficient procedure that permits one to perform theoretical chemical shift calculations on relatively large molecular systems.
- Journal of the American Chemical Society
- Start Page
- 1520-5126; 0002-7863