Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due to an external electric field, from which the analytic calculation of electric dipole polarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide is performed. The method takes full advantage of molecular symmetry. The results show that the examined molecules possess interesting nonlinear optical properties.

Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide / Lazzeretti, Paolo; M., Malagoli; L., Turci; R., Zanasi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 288:(1993), pp. 255-259.

Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide

LAZZERETTI, Paolo;
1993

Abstract

Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due to an external electric field, from which the analytic calculation of electric dipole polarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide is performed. The method takes full advantage of molecular symmetry. The results show that the examined molecules possess interesting nonlinear optical properties.
1993
288
255
259
Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide / Lazzeretti, Paolo; M., Malagoli; L., Turci; R., Zanasi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 288:(1993), pp. 255-259.
Lazzeretti, Paolo; M., Malagoli; L., Turci; R., Zanasi
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454609
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? ND
social impact