Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules
Article first published online: 1 SEP 2004
Copyright © 1977 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Volume 12, Issue 1, pages 93–103, July 1977
How to Cite
Lazzeretti, P. and Zanasi, R. (1977), Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules. Int. J. Quantum Chem., 12: 93–103. doi: 10.1002/qua.560120109
- Issue published online: 1 SEP 2004
- Article first published online: 1 SEP 2004
Coupled Hartree-Fock perturbation theory has been applied to compute the nuclear magnetic shielding tensors for 17O, 14N, and 13C in the molecules of water, ammonia, and methane with four wave functions of increasing accuracy, expanded over basis sets of Gaussian functions. The agreement with the experimental data available for ammonia and methane is very good. Quantities necessary to evaluate the shilding for an arbitrary gauge are also given. The degree of gauge-invariance of the calculated properties is nt satisfactory in the ammonia, while better results are found for water.