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.File | Dimensione | Formato | |
---|---|---|---|
jctc.5.3049_orbital_paramgntsm.pdf
Solo gestori archivio
Tipologia:
VOR - Versione pubblicata dall'editore
Dimensione
675.56 kB
Formato
Adobe PDF
|
675.56 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Pubblicazioni consigliate
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