EnglishA computational scheme has been developed within the framework of Rayleigh-Schrodinger perturbation theory to evaluate nonlinear interaction energy contributions for a molecule in the presence of an external spatially uniform, time-independent magnetic field. Terms connected with the fourth power of the perturbing field, representing the fourth-rank hypermagnetizabilities of five small molecules, have been evaluated at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasing size and flexibility have been employed in a numerical test, adopting two different coordinate systems to estimate the degree of convergence of theoretical tensor components.
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 120(2004), pp. 9556-9560.
| Data di pubblicazione: | 2004 |
| Titolo: | Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| Autore/i: | G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo |
| Autore/i UNIMORE: | |
| Rivista: | |
| Volume: | 120 |
| Pagina iniziale: | 9556 |
| Pagina finale: | 9560 |
| Codice identificativo ISI: | WOS:000221268300015 |
| Codice identificativo Scopus: | 2-s2.0-2942557006 |
| Codice identificativo Pubmed: | 15267967 |
| Citazione: | Calculation of the fourth-rank molecular hypermagnetizability of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 120(2004), pp. 9556-9560. |
| Tipologia | Articolo su rivista |
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