Phys. Rev. A 69, 022503 (2004) [5 pages]Magnetic-field dependence of 59Co nuclear magnetic shielding in Co(III) complexesReceived 18 June 2003; published 9 February 2004 We present an analytical response theory formulation for the dependence of the nuclear magnetic resonance shielding tensor of molecules on the external magnetic field. First-principles calculations for 59Co in Co(acetylacetonate)3 and Co(NH3)63+ are carried out using the Hartree-Fock self-consistent field method as well as density-functional theory. We report magnetic-field dependence of the 59Co shielding constant of -6×10-3ppm/T2 in Co(acetylacetonate)3, which is at the limit of being experimentally observable. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.69.022503
DOI:
10.1103/PhysRevA.69.022503
PACS:
31.15.-p, 33.25.+k
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