NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland.
J Chem Phys. 2013 Nov 14;139(18):181102. doi: 10.1063/1.4830094.
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.
利用磁共振光学效应可能开发出新型的高灵敏度、高分辨率的光谱和成像方法。本文提出了一种基于第一性原理的电子结构公式来描述核感生电四极矩库仑-莫顿效应（NQCME）。在 NQCME 中，核的各向异性排列会导致介质的折射率发生变化，这种变化与核的排列方向平行或垂直。本文研究了三种四极矩的惰性气体同位素（21）Ne、（83）Kr 和（131）Xe 中基组收敛、电子相关和相对论效应对核感生电四极矩库仑-莫顿效应的影响。对于完全极化的原子核，所预测的椭圆率大小为 10(-4)-10(-6) rad/(M cm)。这些在 Voigt 装置中应该是可以检测到的。特别有趣的是（131）Xe 的情况，通过自旋交换光学极化可以实现高度的自旋极化。
