具有非线性光学效应的络合物BTCC、SCCC的结构和性能研究

STUDIES ON STRUCTURES AND PROPERTIES OF BTCC、SCCC WITH NLO EFFECTS

本文通过量子化学半经验CNDO/2方法研究了宏观上具有非线性光学效应的二氯硫脲合镉(BTCC)和二氯氨基脲合镉(SCCC)络合物的分子结构,讨论了非线性光学效应与其微观结构的关系,认为分子畸变是非线性光学效应的微观结构的要求.

In this paper, the structures of the complexes BTCC and SCCC with nonlinear optical effects were calculated with CNDO/2 method, and the relationships between non-linear optical effects of crystal and its micros-radical structure were discussed. According to the calculated results, it may be pointed out that the distortion of molecule is a demand of the micros-radical structure on NLO effects.