物理化学学报 >> 2004, Vol. 20 >> Issue (08): 806-810.doi: 10.3866/PKU.WHXB20040805

研究论文 上一篇    下一篇

半花菁衍生物分子非线性光学性质的理论研究

李海鹏;韩奎;王群   

  1. 中国矿业大学理学院,徐州 221008;徐州师范大学物理系,徐州 221116
  • 收稿日期:2004-01-12 修回日期:2004-03-15 发布日期:2004-08-15
  • 通讯作者: 韩奎 E-mail:han6409@263.net

Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives

Li Hai-Peng;Han Kui;Wang Qun   

  1. Science College, China University of Mining and Technology, Xuzhou 221008;Department of Physics, Xuzhou Normal University, Xuzhou 221116
  • Received:2004-01-12 Revised:2004-03-15 Published:2004-08-15
  • Contact: Han Kui E-mail:han6409@263.net

摘要: 采用有限场(FF)/PM3方法对半花菁衍生物的第一超极化率和分子前线轨道性质进行了计算.结果表明,半花菁衍生物分子的第一超极化率主要与D-π-A结构有关,σ-烷基链对分子第一超极化率的影响很小,并且分子第一超极化率与分子前线轨道HOMO和LUMO能级差ΔEHL呈较好的线性关系.

关键词: 非线性光学, 半花菁, 第一超极化率(β), 分子前线轨道

Abstract: This paper presents the results of calculations on the first hyperpolarizability and molecular frontier orbital properties of hemicyanine derivatives by the finite-field (FF)/ PM3 method. It is evident that the first hyperpolarizability tensor of hemicyanine derivatives strongly depends on the D-π-A electronic structure of the molecule, but not sensitive to the σ-alkyl chain length. The HOMO-LUMO calculations reveal that the first hyperpolarizability of these derivatives is linearly related to the HOMO-LUMO energy gap ΔEHL.

Key words: Nonlinear optics, Hemicyanine, First hyperpolarizability, Molecular frontier orbital