The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin-spin coupling constants in the water molecule provided by the Fermi contact, the spin-orbit, and the spin-dipolar interactions. The results, obtained with SCF wave functions expanded over Gaussian basis sets of increasing quality, are compared with corresponding coupled Hartree-Fock estimates. The limits of the geometric approximation to coupling constants are discussed.

Geometric approximation to nuclear spin-spin coupling constants in the water molecule / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 181-196.

Geometric approximation to nuclear spin-spin coupling constants in the water molecule

LAZZERETTI, Paolo
1979-01-01

Abstract

The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin-spin coupling constants in the water molecule provided by the Fermi contact, the spin-orbit, and the spin-dipolar interactions. The results, obtained with SCF wave functions expanded over Gaussian basis sets of increasing quality, are compared with corresponding coupled Hartree-Fock estimates. The limits of the geometric approximation to coupling constants are discussed.
15
181
196
Geometric approximation to nuclear spin-spin coupling constants in the water molecule / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 181-196.
Lazzeretti, Paolo
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento 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/11380/454589
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 37
  • ???jsp.display-item.citation.isi??? 37
social impact