The fourth-rank hypermagnetizability tensor of the benzene molecule has been evaluated at thecoupled Hartree–Fock level of accuracy within the conventional common-origin approach, adoptinggaugeless basis sets of increasing size and flexibility. The degree of convergence of theoreticaltensor components has been estimated allowing for two different coordinate systems. It is shownthat a strong magnetic field perpendicular to the plane of the molecule causes a distortion of theelectron charge density, which tends to concentrate in the region of the C–C bonds. This chargecontraction has a dynamical origin, and can be interpreted as a feedback effect in terms of theclassical Lorentz force acting on the electron current density.

Nonlinear response of the benzene molecule to strong magnetic fields / G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:(2005), pp. 074318-1-074318-6. [10.1063/1.1850099]

Nonlinear response of the benzene molecule to strong magnetic fields

LAZZERETTI, Paolo
2005

Abstract

The fourth-rank hypermagnetizability tensor of the benzene molecule has been evaluated at thecoupled Hartree–Fock level of accuracy within the conventional common-origin approach, adoptinggaugeless basis sets of increasing size and flexibility. The degree of convergence of theoreticaltensor components has been estimated allowing for two different coordinate systems. It is shownthat a strong magnetic field perpendicular to the plane of the molecule causes a distortion of theelectron charge density, which tends to concentrate in the region of the C–C bonds. This chargecontraction has a dynamical origin, and can be interpreted as a feedback effect in terms of theclassical Lorentz force acting on the electron current density.
2005
122
074318-1
074318-6
Nonlinear response of the benzene molecule to strong magnetic fields / G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:(2005), pp. 074318-1-074318-6. [10.1063/1.1850099]
G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454628
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