Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules.
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.
NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland.
Li-juan
LJ
Fu
NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland.
Juha
J
Vaara