The third-rank electric hypershieldings at the nuclei were calculated at the Hartree-Fock level of theory in the Hellmann-Feynman approximation. It was shown that the nuclear electric hypershieldings are closely related to molecular vibrational absorption intensities. A generalization of the atomic polar tensors was proposed to rationalize these intensities. It was found that best results are obtained with the R12 and R12+ basis sets, designed for the calculation of electronic energies by the explicitly correlated R12 method.
Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation
Soncini A.;
2004
Abstract
The third-rank electric hypershieldings at the nuclei were calculated at the Hartree-Fock level of theory in the Hellmann-Feynman approximation. It was shown that the nuclear electric hypershieldings are closely related to molecular vibrational absorption intensities. A generalization of the atomic polar tensors was proposed to rationalize these intensities. It was found that best results are obtained with the R12 and R12+ basis sets, designed for the calculation of electronic energies by the explicitly correlated R12 method.
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