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Phys. Rev. Lett. 86, 3268–3271 (2001)

Magnetic-Field-Induced Quadrupole Splitting in Gaseous and Liquid 131Xe NMR: Quadratic and Quartic Field Dependence

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Juha Vaara* and Pekka Pyykkö
Department of Chemistry, P.O. Box 55 (A. I. Virtasen aukio 1), FIN-00014 University of Helsinki, Finland

Received 26 October 2000; published in the issue dated 9 April 2001

A theory for the magnetic-field-dependent quadrupole splitting in the 131Xe NMR spectra in isotropic media is presented and tested by ab initio electronic structure calculations. Evidence exists only for even-power magnetic field dependence. The dominant mechanism is verified to be the electric field gradient caused by the diamagnetic distortion of the atomic electron cloud, quadratic in the magnetic field. The computed results are in excellent agreement with the recent experiment by Meersmann and Haake.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.3268
DOI:
10.1103/PhysRevLett.86.3268
PACS:
33.25.+k, 31.25.-v

*Corresponding author. Email address: jvaara@chem.helsinki.fi

Email address: Pekka.Pyykko@helsinki.fi