Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (08): 806-810.doi: 10.3866/PKU.WHXB20040805

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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

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