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Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules
Author(s) -
Lazzeretti P.,
Zanasi R.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120109
Subject(s) - polyatomic ion , electromagnetic shielding , ammonia , gaussian , perturbation theory (quantum mechanics) , molecule , chemistry , perturbation (astronomy) , gauge (firearms) , methane , physics , basis (linear algebra) , wave function , atomic physics , quantum electrodynamics , quantum mechanics , computational chemistry , materials science , mathematics , geometry , organic chemistry , metallurgy
Coupled Hartree‐Fock perturbation theory has been applied to compute the nuclear magnetic shielding tensors for 17 O, 14 N, and 13 C 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.