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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 18, Number 4
BKCSDE 18(4)
April 20, 1997 

Hyperfine Interaction Integrals for NMR Chemical 5f Paramagnetic Systems
Kee Hag Lee, Ji Young Lee, Dong Hee Kim
To study the NMR chemical shift arising from the 5f-electron orbital angular momentum and the 5f-electron spin dipolar-nuclear spin angular momentum interactions, the evaluation of the hyperfine integrals has been extended to any pairs of SCF type 5f orbitals adopting a general method which is applicable to a general vector R, pointing in any direction in space. From the electronic wavefunctions for 5f orbitals expressed in common coordinate system, the radial part of the hyperfine interaction integrals are derived by translating the exponential part, r2 exp(-2βr), in terms of R, rN and the modified Bessel functions. The radial integals for 5f orbitals are tabulated in analytical forms. When two of the hyperfine integrals along the (100), (010), (001), (110), and (111) axes are calculated using the derived radial integrals, the calculated values for the 5f system change sign for R-values larger than R 0.35 nm. But the calculated values for the 4f systems change sign for R-values larger than R 0.20 nm.
424 - 427
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