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Citation: Li Hai-Peng, Han Kui, Wang Qun. Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives[J]. Acta Physico-Chimica Sinica, ;2004, 20(08): 806-810. doi: 10.3866/PKU.WHXB20040805 shu

Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives

1.
Science College, China University of Mining and Technology, Xuzhou　221008;Department of Physics, Xuzhou Normal University, Xuzhou　221116

Received Date: 12 January 2004
Available Online: 15 August 2004

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.
- Nonlinear optics;Hemicyanine;First hyperpolarizability;Molecular frontier orbital
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