EnglishThe general concept of time-dependent charge and current densities for the electrons in a molecule responding to electromagnetic fields is considered. It is shown that nuclear electric and electromagnetic shieldings, related to absorption intensity in infrared and vibrational circular dichroism spectroscopies, can be expressed in terms of density functions in real space. Plots of charge and current densities obtained by the theoretical methods developed in the present study are expected to provide a physical basis on the absorption process and simple tools for the interpretation of vibrational spectroscopy parameters.
Nuclear electromagnetic shieldings via charge and current density functions / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 90(2002), pp. 464-471.
| Data di pubblicazione: | 2002 | |
| Titolo: | Nuclear electromagnetic shieldings via charge and current density functions | |
| Autore/i: | Lazzeretti, Paolo | |
| Autore/i UNIMORE: | ||
| Rivista: | ||
| Volume: | 90 | |
| Pagina iniziale: | 464 | |
| Pagina finale: | 471 | |
| Codice identificativo ISI: | WOS:000177860300049 | |
| Codice identificativo Scopus: | 2-s2.0-0037026943 | |
| Citazione: | Nuclear electromagnetic shieldings via charge and current density functions / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 90(2002), pp. 464-471. | |
| Tipologia | Articolo su rivista |
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