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在INDO/CI基础上,用完全态求和公式自编程序计算二阶非线性光学系数β_(ijk),考察了分子骨架、受电子基团或给电子基团变化对β_x的影响,并设计了最大β_x的化合物、计算结果均与实验值相符。
On the basis of INDO / CI, the second-order nonlinear optical coefficient β_ (ijk) was calculated by self programming program of the complete state summation formula. The influence of molecular skeleton, electron acceptor group or electron donating group on β_x was investigated. The maximum β_x compounds, the calculated results are consistent with the experimental value.