Nuclear magnetic resonance chemical shift in an arbitrary electronic spin state.
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.
Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki, Finland.
Teemu O
TO
Pennanen
Juha
J
Vaara
D004578:Electron Spin Resonance Spectroscopy / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D011789:Quantum Theory