%A Li Hai-Peng;Han Kui;Wang Qun
%T Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives
%0 Journal Article
%D 2004
%J Acta Physico-Chimica Sinica
%R 10.3866/PKU.WHXB20040805
%P 806-810
%V 20
%N 08
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_25256.shtml}
%8 2004-08-15
%X 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.