2009
DOI: 10.1021/ct900390s
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Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

Abstract: Magnetic hypersusceptibilities and hypershielding at the nuclei of BH, CH(+), C4H4, and C8H8 molecules in the presence of an external spatially uniform, time-independent magnetic field have been investigated accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained at the coupled Hartree-Fock and density-functional levels of theory within the conventional common-origin approach, using extended gaugeless basis sets. The fundamental role of e… Show more

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Cited by 6 publications
(3 citation statements)
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References 86 publications
(213 reference statements)
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“…As expressed by Duncan, “electrons and positrons are strongly localized in directions transverse to the field” at fields near B Q . Ultrastrong B-fields can even alter the multiplicity of molecules . These facts, coupled with the breakdown of Maxwell equations, at ultrahigh B-fields, would seem to obviate the need of a strong gradient in the external field.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…As expressed by Duncan, “electrons and positrons are strongly localized in directions transverse to the field” at fields near B Q . Ultrastrong B-fields can even alter the multiplicity of molecules . These facts, coupled with the breakdown of Maxwell equations, at ultrahigh B-fields, would seem to obviate the need of a strong gradient in the external field.…”
Section: Discussionmentioning
confidence: 99%
“…Ultrastrong B-fields can even alter the multiplicity of molecules. 27 These facts, coupled with the breakdown of Maxwell equations, at ultrahigh B-fields, would seem to obviate the need of a strong gradient in the external field. Where in space do fields of these ultralarge magnitudes exist?…”
Section: Discussionmentioning
confidence: 99%
“…We use a finite-field approach, where the magnetic-field effects are incorporated directly without perturbative approximations. Although higher-order perturbation theory is sometimes an alternative to probe high-field effects [39][40][41][42][43][44], a nonperturbative approach is needed to study reliably potential-energy surfaces and level crossings in a strong field. To handle the gauge-origin problem and ensure faster basis-set convergence, we employ London atomic orbitals [45][46][47][48].…”
Section: Introductionmentioning
confidence: 99%