Magnetic hypersusceptibilities and hypershielding at the nuclei ofBH, CH$^+$, C$_4$H$_4$, and C$_8$H$_8$ molecule in the presence ofan external spatially uniform, time-independent magnetic field, have beeninvestigated accounting for cubic response contributions via Rayleigh-Schr{\"o}dingerperturbation theory. Numerical estimates have been obtainedat the coupled Hartree-Fock and density-functional levels of theorywithin the conventional common-origin approach, using extendedgaugeless basis sets. The fundamental role of electron correlation effects was assessed.Critical values of the applied magnetic field at which transitionfrom paramagnetic to diamagnetic behavior would occur were estimated.It is shown that perturbative methods may successfully be employed to estimate theinteraction energy for big cyclic molecules.

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields? / G. I., Pagola; M. B., Ferraro; Lazzeretti, Paolo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 5:11(2009), pp. 3049-3059. [10.1021/ct900390s]

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

LAZZERETTI, Paolo
2009

Abstract

Magnetic hypersusceptibilities and hypershielding at the nuclei ofBH, CH$^+$, C$_4$H$_4$, and C$_8$H$_8$ molecule in the presence ofan external spatially uniform, time-independent magnetic field, have beeninvestigated accounting for cubic response contributions via Rayleigh-Schr{\"o}dingerperturbation theory. Numerical estimates have been obtainedat the coupled Hartree-Fock and density-functional levels of theorywithin the conventional common-origin approach, using extendedgaugeless basis sets. The fundamental role of electron correlation effects was assessed.Critical values of the applied magnetic field at which transitionfrom paramagnetic to diamagnetic behavior would occur were estimated.It is shown that perturbative methods may successfully be employed to estimate theinteraction energy for big cyclic molecules.
2009
5
11
3049
3059
Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields? / G. I., Pagola; M. B., Ferraro; Lazzeretti, Paolo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 5:11(2009), pp. 3049-3059. [10.1021/ct900390s]
G. I., Pagola; M. B., Ferraro; Lazzeretti, Paolo
File in questo prodotto:
File Dimensione Formato  
jctc.5.3049_orbital_paramgntsm.pdf

Solo gestori archivio

Tipologia: Versione pubblicata dall'editore
Dimensione 675.56 kB
Formato Adobe PDF
675.56 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
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/11380/619955
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact