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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (12): 2126-2131. 上一篇    下一篇

研究论文

二苯乙烯衍生物和二噻吩并噻吩衍生物的双光子吸收截面的理论研究

任爱民;封继康;郭景富;张锁秦;程红   

  1. 吉林大学理论化学研究所.长春(130023);吉林大学理论化学计算国家重点实验 室.长春(130023);吉林大学超分子结构及材料教育部重点实验室;吉林大学化学 系.长春(130023);东北师范大学物理系.长春(130024)
  • 发布日期:2001-12-15

The studies on the two photon absorptin cross-sections of stilbene derivatives and chromophores based on dithienothiophene

Ren Aimin;Feng Jikang;Guo Jingfu;Zhang Suoqin;Cheng Hong   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023);Jilin Univ., Dept of insect.Changchun(130023);Jilin Univ, Dept Chem.Changchun(130023);NE Normal Univ, Dept Chem, Dept of phys.Changchun(130024)
  • Published:2001-12-15

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569

被引次数

9 | 4

用AMI和INDO/CI理论方法，系统研究了二苯乙烯衍生物和二噻吩衍生物的结构和电子光谱。在正确的UV-vis光谱基础上，预测了双光子吸收峰的位置。用完全态求和(SOS)公式计算了三阶非线性光学系数及双光子吸收截面，并从微观上探讨了不同骨架以及不同取代基对双光子吸收截面的影响。

关键词: 二苯乙烯P, 噻酚P, 电子光谱, 双光子吸收, 非线性光学

The geometries, electronic structures and electronic spectra of stilbene derivatives and chromophores based on dithienothiophene are systematically studied by AM1 and INDO/CI methods. On the basis of correct UV-vis spectra, the position and strength o the two-photon absorption can be predicted. We compiled a program fo Sum-Over-States expression and calculated the nonlinear third-order optical susceptibilities and two photon absorption cross-sections by it. The influene of various molecular skeleton and different substitutional groups on two photon absorption cross-sections are discussed micromechanically.

Key words: ELECTRONIC SPECTROSCOPY, TWO PHOTON ABSORPTION, NON LINEAR OPTICS

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