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- W2046159865 abstract "Nuclear magneto-optic effects could make important contributions to novel, high-sensitivity, and high-resolution spectroscopic and imaging methods that provide nuclear site-specific structural and dynamic information on molecular and materials systems. Here we present a first-principles electronic structure formulation of nuclear quadrupole moment-induced Cotton-Mouton effect in terms of response theory, as well as ab initio and density-functional theory calculations of this phenomenon for a series of molecular liquids: H2O, CH3NO2, CH3CH2OH, C6H6, C6H12 (cyclohexane), HI, XeF2, WF5Cl, and Pt(C2dtp)2. The roles of basis-set convergence, electron correlation, and relativistic effects are discussed. The estimated order of magnitude of the overall ellipticities induced to linearly polarized light is 10−3–10−7 rad/(M cm) for fully spin polarized nuclei. The cases with the largest presently obtained ellipticities should be detectable with modern instrumentation in the Voigt magneto-optic setup, particularly for the heavy nuclei." @default.
- W2046159865 created "2016-06-24" @default.
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- W2046159865 date "2014-01-08" @default.
- W2046159865 modified "2023-09-25" @default.
- W2046159865 title "Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules" @default.
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- W2046159865 doi "https://doi.org/10.1063/1.4855315" @default.
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