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中文摘要：
利用密度泛函与含时密度泛函方法，计算了一组含硼的二噻吩乙烯化合物分子的二阶静态非线性光学系数β，并对该体系的激发态电荷轨道跃迁规律做了分析．结果表明，该体系不但具有极好的二阶非线性光学响应能力，其不同光异构体的β差值亦相当明显．通过在二噻吩乙烯上使用更强的推电子基团，同时提高了β值和光异构体之间的β差值．最大的β差值接近1000×10-30esu，比值达到5．6倍．证明这种体系是一种优良的非线性光学开关材料．对激发态电荷轨道及其跃迁模式的分析解释了该体系具有较大β值的原因，以及光异构体的电荷跃迁模式之间的差别。
英文摘要：
The static second - order nonlinear optical （NLO） coefficient 13 and the orbital transition properties of a series of dithienylethene containing boron complexes have been computed by density and time dependent density functional theory. The results show that not only the NLO responses are very large, but also the β differences between photoisomers are prominent. By using the stronger electron -push groups, the β and β differences can be enlarged simultaneously. The largest β differences are close to 1000 × 10-30 esu, with the contrast around 5. 6 times. These results prove this kind of system to be good NLO switching material. The nature of NLO response and the orbital transition differences between photoisomcrs are illustrated by analyzing the electron orbitals and transition patterns.
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