Journal of the Korean Magnetic Resonance Society (한국자기공명학회논문지)

Korean Magnetic Resonance Society (한국자기공명학회)
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ZORA DFT Calculation of $^{11}$B Electric Field Gradient Tensor for Lithium Borates

  • Woo, Ae-Ja (Department of Science Education, Ewha Womans University) ;
  • Wasylishen, Roderick E. (Department of Chemistry, Gunning/Lemieux Chemistry Centre, University of Alberta)
  • Published : 2004.12.20
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Abstract

ZORA-DFT calculations of $^{11}$B EFG (electric field gradient) tensors for lithium borates, LiB$_3O_5$ (LBO) and Li$_2B_4O_7$ (LTB), were performed. The calculated values of 11B quadrupole coupling constant and asymmetry parameter are in good agreement with the experimental values. The sign of the quadrupole coupling constant for the tetrahedral boron site was deduced from the distortion from the ideal tetrahedral symmetry.

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