Calculations of nuclear electric shielding in molecules |
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| Authors: | P Lazzeretti R Zanasi |
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| Institution: | Istituto di Chimica Organica e Centro di Calcolo Elettronico dell''Università, I-41100 Modena, Italy |
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| 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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