Nonlinear response of the benzene molecule to strong magnetic fields

Pagola, Gabriel Ignacio; Caputo, M. C.; Ferraro, Marta B.; Lazzeretti, Paolo

doi:10.1063/1.1850099

Cited by 13 publications

(17 citation statements)

References 30 publications

(26 reference statements)

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“…For B y parallel to the C 2 symmetry axis, this effect [11,13,14], squeezing and elongating the molecular skeleton about the direction of the magnetic field, is observed in Figure 3, …”

Section: Resultsmentioning

confidence: 77%

Geometry distortion of the benzene molecule in a strong magnetic field

Caputo

Lazzeretti

2010

Int J of Quantum Chemistry

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ABSTRACT:The electrostatic Lorentz force acting on the H and C nuclei of a benzene molecule in the presence of a strong magnetic field with flux density B has been estimated via Rayleigh-Schrödinger perturbation theory to second order in B. In stationary conditions, a new equilibrium configuration is reached, at which the total force has been entirely transferred to the nuclei, and the force on the electrons vanishes. The distortion of the molecular geometry is rationalized in terms of third-rank electric hypershielding at the nuclei, induced by strong magnetic fields applied along three Cartesian axes. The nuclear hypershielding has been evaluated at near Hartree-Fock level of accuracy by its definition within the Rayleigh-Schrödinger perturbation theory, and by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities. The connection between these two quantities is provided by the Hellmann-Feynman theorem. A field along the C 6 symmetry axis causes a symmetric contraction of the carbon ring and an elongation of the CH bonds. A field along one of the C 2 symmetry axes containing two CH bond acts to shorten them, to widen the ring, and to bend the four remaining CH bonds towards C 2 . A field along one of the C 2 symmetry axes through the midpoint of two opposite CC bonds causes a spindle effect, by squeezing the molecule toward the center of mass. Constraints for rotational and translational invariance and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. However, the molecular distortion is negligible for applied fields usually available in a laboratory.

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“…For B y parallel to the C 2 symmetry axis, this effect [11,13,14], squeezing and elongating the molecular skeleton about the direction of the magnetic field, is observed in Figure 3, …”

Section: Resultsmentioning

confidence: 77%

Geometry distortion of the benzene molecule in a strong magnetic field

Caputo

Lazzeretti

2010

Int J of Quantum Chemistry

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“…The work of Pagola et al, 242,243 on the 4th rank hyperpolarizability of benzene, has been mentioned above in connection with methods of treating gauge invariance. The calculation was carried out the at the coupled-HF level of approximation adopting the common origin approach to gauge invariance using gaugeless basis sets of increasing size and flexibility.…”

Section: Molecular Magnetisabilities Nuclear Shielding and Aromaticimentioning

confidence: 96%

“…If the basis set is large enough for the wave function to approach the exact solution closely enough then gauge invariance is automatically satisfied. This approach has been adopted in work by Pagola et al 242,243 on calculations of the fourth rank hypermagnetisability of some small molecules and benzene.…”

Section: Molecular Magnetisabilities Nuclear Shielding and Aromaticimentioning

confidence: 98%

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

Hinchliffe¹

2006

Chemical Modelling

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“…A nonperturbative approach based on these definitions has been recently applied to evaluate the relevant tensors, employing a powerful computational scheme previously developed to investigate linear and nonlinear atomic and molecular response to strong magnetic fields via basis sets of London orbitals . Calculation efficiency and theoretical generality of such a method, which appears in some instances preferable to RSPT procedures for nonlinear response to very strong magnetic field, are presently being demonstrated …”

Section: Introductionmentioning

confidence: 99%

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules

et al. 2016

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In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C=∇×B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the polar vector A. The electronic interaction energy of these molecules in nonordered media is a cross term, coupling B and C via a¯, one third of the trace of the anapole magnetizability aαβ tensor, that is, WBC=-a¯B·C. Both A and W(BC) have opposite sign in the two enantiomeric forms, a fact quite remarkable from the conceptual point of view. The magnitude of a¯ predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions, estimated at the density functional level via three different functionals. © 2016 Wiley Periodicals, Inc.

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Nonlinear response of the benzene molecule to strong magnetic fields

Cited by 13 publications

References 30 publications

Geometry distortion of the benzene molecule in a strong magnetic field

Geometry distortion of the benzene molecule in a strong magnetic field

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules

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