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ZORA DFT Calculation of $^{11}$B Electric Field Gradient Tensor for Lithium Borates
Woo, Ae-Ja,Wasylishen, Roderick E. Korean Magnetic Resonance Society 2004 Journal of the Korean Magnetic Resonance Society Vol.8 No.2
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.
ZORA DFT Calculation of 11B Electric Field Gradient Tensor for Lithium Borates
우애자,Roderick E. Wasylishen 한국자기공명학회 2004 Journal of the Korean Magnetic Resonance Society Vol.8 No.2
ZORA-DFT calculations of 11B EFG (electric field gradient) tensors for lithium borates, LiB3O5 (LBO) and Li2B4O7 (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 영어논문