The electric shielding tensor at nuclei in the molecules H2O, NH3, CH4 and CO has been evaluated via coupled Hartree-Fock perturbation theory. The average trace of the shielding tensor is linearly dependent on atomic electronegativities in the isoelectronic series H2O, NH3, CH4.
Calculations of Nuclear Electric Shielding in Molecules / Lazzeretti, Paolo; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 71:(1980), pp. 529-533.
Calculations of Nuclear Electric Shielding in Molecules
LAZZERETTI, Paolo;
1980
Abstract
The electric shielding tensor at nuclei in the molecules H2O, NH3, CH4 and CO has been evaluated via coupled Hartree-Fock perturbation theory. The average trace of the shielding tensor is linearly dependent on atomic electronegativities in the isoelectronic series H2O, NH3, CH4.
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