Abstract
We have calculated the components of the paramagnetic part of the magnetic shielding tensor for nuclei in molecules of LiH, HF, and H2O within the uncoupled variant of Hartree-Fock-Roothaan perturbation theory, taking into account the dependence of the original basis set of Slater-type AO's (STO's) on the perturbation parameter. We have shown that it is necessary to take into account such a dependence when calculating the components of the magnetic shielding tensor in minimal basis sets of STO's. We have carried out a comparative analysis of the data obtained with results of other approaches.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 5, pp. 527–532, September–October, 1988
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Voronkov, E.O., Kuz'menko, V.V. & Rossikhin, V.V. Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules. Theor Exp Chem 24, 511–515 (1989). https://doi.org/10.1007/BF00534415
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DOI: https://doi.org/10.1007/BF00534415