We present a theory of nuclear magnetic resonance shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman (g(k)) and hyperfine (A(k)) tensors, of all ranks k allowed by the size of degeneracy. Contrary to recent proposals [T.O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008)], our theory is valid in the strong spin-orbit coupling limit. Ab initio calculations for the fourfold degenerate Γ 8 ground state of lanthanide-doped fluorite crystals CaF 2:Ln (Ln=Pr2 +, Nd3 +, Sm3 +, and Dy3 +) show that previously neglected contributions can account for more than 50% of the paramagnetic shift. © 2012 American Physical Society.
NMR chemical shift in an electronic state with arbitrary degeneracy
Soncini A.
2012
Abstract
We present a theory of nuclear magnetic resonance shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman (g(k)) and hyperfine (A(k)) tensors, of all ranks k allowed by the size of degeneracy. Contrary to recent proposals [T.O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008)], our theory is valid in the strong spin-orbit coupling limit. Ab initio calculations for the fourfold degenerate Γ 8 ground state of lanthanide-doped fluorite crystals CaF 2:Ln (Ln=Pr2 +, Nd3 +, Sm3 +, and Dy3 +) show that previously neglected contributions can account for more than 50% of the paramagnetic shift. © 2012 American Physical Society.Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.