The anionic group theory for nonlinear optical crystal has been applied to calculate SHG coefficients of Na2SbF5 crystal. The calculated dm is 4.48×10-10 esu, which agrees well with the experimental value. The theoretical results indicated an important fact that the major part of SHG coefficient is determined by the lone pair orbital of anionic group (SbF5)2-. Moreover, through analyzing the location of lone pair energy level, the reason why Na2SbF5 crystal has so small second-order susceptibility has been explained.
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