外场作用下含羟乙基活性基团的噻唑生色分子的光谱和二阶非线性光学性质

Spectra and Second-order Nonlinear Optical Properties of Thiazole Chromophores with Active Hydroxyethyl Group under the External Electric Field

在B3LYP/6-31+G*水平上研究了外加电场对具有较好非线性光学性质的含羟乙基活性基团的噻唑生色分子结构和光谱与二阶非线性光学性质的影响.结果表明,随着外加电场的增大,最强红外吸收的强度明显减弱,最高占据轨道能量降低,最低空轨道能量升高,能隙增大,电子的最大吸收波长减小,二阶非线性光学性质减小.

Under different external electric field,the structures,the spectra and the second-order nonlinear optical（NLO） properties of Thiazole chromophores with active hydroxyethyl group have been studied at B3LYP/6-31＋G＊ level.The results show that with the increasing of the external electric field,the IR intensity of the maximum absorption,the energy of HOMO,the maximum absorption wave length and the second-order NLO properties are found to decrease,while the energy of LUMO and the energy gap are found to increase.