EnglishThe 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.
| Data di pubblicazione: | 1991 |
| Titolo: | Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments |
| Autore/i: | Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto |
| Autore/i UNIMORE: | |
| Rivista: | |
| Volume: | 94 |
| Pagina iniziale: | 448 |
| Pagina finale: | 453 |
| Codice identificativo ISI: | WOS:A1991ET47300050 |
| Codice identificativo Scopus: | 2-s2.0-0009006083 |
| Citazione: | 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. |
| Tipologia | Articolo su rivista |
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