The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting flexible Gaussian basis sets of large size. Magnetic susceptibilities are quite harder to evaluate accurately in the Landau gauge than in Coulomb gauge. Calculated nuclear magnetic shieldings are close to the Hartree-Fock limit. Sum rules for charge conservation and origin independence of magnetic susceptibility and nuclear magnetic shieldings are fairly well satisfied by basis sets of extended size.

CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES WITHIN THE LANDAU GAUGE IN HYDROGEN-FLUORIDE, AMMONIA, AND METHANE MOLECULES / Ferraro, Mb; Herr, Te; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 98:(1993), pp. 4030-4040. [10.1063/1.464033]

CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES WITHIN THE LANDAU GAUGE IN HYDROGEN-FLUORIDE, AMMONIA, AND METHANE MOLECULES

LAZZERETTI, Paolo;
1993

Abstract

The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting flexible Gaussian basis sets of large size. Magnetic susceptibilities are quite harder to evaluate accurately in the Landau gauge than in Coulomb gauge. Calculated nuclear magnetic shieldings are close to the Hartree-Fock limit. Sum rules for charge conservation and origin independence of magnetic susceptibility and nuclear magnetic shieldings are fairly well satisfied by basis sets of extended size.
1993
98
4030
4040
CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES WITHIN THE LANDAU GAUGE IN HYDROGEN-FLUORIDE, AMMONIA, AND METHANE MOLECULES / Ferraro, Mb; Herr, Te; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 98:(1993), pp. 4030-4040. [10.1063/1.464033]
Ferraro, Mb; Herr, Te; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto
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/11380/11251
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 22
  • ???jsp.display-item.citation.isi??? 21
social impact