@@ 电荷迁移跃迁是指电子在配体的低能轨道受激往金属离子的高能轨道发生的跃迁[1].其光谱位置较高,一般位于真空紫外(VUV)区域,可以有效地吸收200 nm左右的激发能量,因此,对真空紫外发光材料起着非常重要的作用翻[2].%The average energy gap E_g of the chemical bond is calculated in 11 zirconium compounds based on the dielectric theory of chemical bond for complex structure crystals. The correlation between E_g and charge transfer energy E_(CT) of O~(2-)-Zr~(4+) is established and discussed. The results show that the CT energy increases linearly with increasing of the average energy gap E_g. The linear empirical formula is obtained. The calculated results is in good agreement with the experimental values, the maximal error is 0.081 eV, and the relative deviation is only 1.25%. The trend of charge transfer energy in different host is well illustrated in this work and a new approach for assigning and predicting the position of charge transfer band is established.
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