Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
The third-rank electric hypershielding at the nuclei of eight diatomic molecules and carbon dioxide has been evaluated at the Hartree-Fock level of accuracy (i) by straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory and (ii) by a pointwise procedure for geometri...
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2002
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v284_n3_p601_Caputo http://hdl.handle.net/20.500.12110/paper_03010104_v284_n3_p601_Caputo |
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| Sumario: | The third-rank electric hypershielding at the nuclei of eight diatomic molecules and carbon dioxide has been evaluated at the Hartree-Fock level of accuracy (i) by straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory and (ii) by a pointwise procedure for geometrical derivatives of electric dipole polarizability. The connection between these quantities is provided by the Hellmann-Feynman theorem. Extended ad hoc basis sets of big size and high flexibility have been employed in a numerical test of the theory to assess its practicality. It is shown that constraints for rototranslational invariance and conditions provided by the virial theorem yield a natural criterion for near Hartree-Fock quality of nuclear electric hypershieldings computed by procedure (i). © 2002 Elsevier Science B.V. All rights reserved. |
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