The virial theorem has been used to derive sum rules for dipole- and mixed-dipole-quadrupole nuclear electric shieldings and corresponding geometrical derivatives of dipole and quadrupole moments in a molecule. Test calculations have been carried out on a series of first- and second-row hydrides. The virial sum rules can be effective tools to prove the accuracy of theoretical nuclear shieldings and analytic geometrical derivatives. As the latter are related to ir intensities, the virial sum rules can give important indications on the reliability of theoretical predictions for this spectroscopical parameter.

Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 94:(1991), pp. 448-453.

Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments

LAZZERETTI, Paolo;ZANASI, Roberto
1991

Abstract

The virial theorem has been used to derive sum rules for dipole- and mixed-dipole-quadrupole nuclear electric shieldings and corresponding geometrical derivatives of dipole and quadrupole moments in a molecule. Test calculations have been carried out on a series of first- and second-row hydrides. The virial sum rules can be effective tools to prove the accuracy of theoretical nuclear shieldings and analytic geometrical derivatives. As the latter are related to ir intensities, the virial sum rules can give important indications on the reliability of theoretical predictions for this spectroscopical parameter.
94
448
453
Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 94:(1991), pp. 448-453.
Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/306342
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