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在SM1和ZINDO方法基础上,按完全态求和公式计算分子二阶非线性光学系数β(ijk)和三阶非线性光学系数γ(ijkl),并对含偶氛功能团的双快类衍生物的二阶、三阶非线性光学性质进行了系统的理论研究.即在基础上,在分子左端引入推电子基N(CH3)2,右端分别引入推电子基CH2OH、2,5-二氮-4-硫甲苯基,研究取代基变化时β、γ变化的规律.对计算结果所反映的规律性在微观上给予了解释. 相似文献
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1 INTRODUCTION The ferrocenylimines have attracted considera- ble attention due to their versatile utilities, and been widely used as plant growth regulator, bactericide, fuel dope and new anticarcinogen[1~3]. However, our interest in ferrocenylimine s… 相似文献
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