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Updated: May 5, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Communication: nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms
Li-juan Fu1, Antonio Rizzo, Juha Vaara
1NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland.
Abstract:
New, high-sensitivity and high-resolution spectroscopic and imaging methods may be developed by exploiting nuclear magneto-optic effects. A first-principles electronic structure formulation of nuclear electric quadrupole moment-induced Cotton-Mouton effect (NQCME) is presented for closed-shell atoms. In NQCME, aligned quadrupole moments alter the index of refraction of the medium along with and perpendicular to the direction of nuclear alignment. The roles of basis-set convergence, electron correlation, and relativistic effects are investigated for three quadrupolar noble gas isotopes: (21)Ne, (83)Kr, and (131)Xe. The magnitude of the resulting ellipticities is predicted to be 10(-4)-10(-6) rad/(M cm) for fully spin-polarized nuclei. These should be detectable in the Voigt setup. Particularly interesting is the case of (131)Xe, in which a high degree of spin polarization can be achieved via spin-exchange optical hyperpolarization.
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