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化学学报
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化学学报 ›› 1997, Vol. 55 ›› Issue (9): 866-871. 上一篇    下一篇

研究论文

4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-酮(BNPT-DTO), 4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-硫酮(BNPT-DTT)分子及晶体激光倍频性质的理论研究

肖长永;封继康;黄旭日;贾青;孙家钟;方奇;蒋民华   

  1. 吉林大学理论化学研究所;吉林大学化学系;山东大学晶体材料研究所
  • 发布日期:1997-09-15

A theoretical study on the second harmonic generation properties of molecules and crystals of 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-one (BNPT-DTO) and 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-thione (BNPT-DTT)

XIAO CHANGYONG;FENG JIKANG;HUANG XURI;JIA QING;SUN JIAZHONG;FANG QI;JIANG MINHUA   

  • Published:1997-09-15

PDF

396

在ZINDO方法的基础上, 按完全态求和公式编制了计算分子的二阶非线性光学系数张量元βijk的程序, 并以此为基础计算了BNPT-DTO, BNPT-DTT分子二次谐波条件下的二阶非线性光学系数, 从分子水平研究了其分子的光学倍频性质及分子倍频与晶体宏观倍频的关系, 计算结果较好地说明了实验现象。

关键词: 硫酮, 非线性光学, 环戊烯 P, 光学系数, 国家教委高等学校博士学科点专项科研基金, 激光倍频

On the basis of ZINDO method, the program for the calculation of nonlinear second-order optical susceptibilities βijk has been devised according to the formula of sum-over-states and the values of molecules of BNPT-DTO and BNPT-DTT have been calculated under condition of second harmonic generation. The relation of nonlinear second-order optical suseptibilities between molecules and crystals of BNPT-DTO, BNPT-DTT is analyzed at the molecular level, the computation results are in better agreement with the experimental results.

Key words: THIOKETONE, NON LINEAR OPTICS, CYCLOPENTENE P

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