Journal
PHYSICAL REVIEW LETTERS
Volume 100, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.133002
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We present a general and systematic electronic structure theory of the nuclear magnetic resonance shielding tensor and the associated chemical shift for paramagnetic atoms, molecules, and nonmetallic solids. The approach is for the first time rigorous for an arbitrary spin state as well as arbitrary spatial symmetry and is formulated without reference to spin susceptibility. The leading-order magnetic-field dependence of shielding is derived. The theory is demonstrated by first principles calculations of organometallic molecules.
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