Nuclear magnetic resonance chemical shift in an arbitrary electronic spin state.

作者: Teemu O. Pennanen , Juha Vaara

DOI: 10.1103/PHYSREVLETT.100.133002

关键词: PhysicsFerromagnetic resonanceSpin statesSolid-state nuclear magnetic resonanceSpin engineeringSpin polarizationSpin (physics)Chemical shiftNuclear magnetic resonanceCondensed matter physicsSpin echo

摘要: We present a general and systematic electronic structure theory of the nuclear magnetic resonance shielding tensor associated chemical shift for paramagnetic atoms, molecules, nonmetallic solids. The approach is first time rigorous an arbitrary spin state as well spatial symmetry formulated without reference to susceptibility. leading-order magnetic-field dependence derived. demonstrated by principles calculations organometallic molecules.

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