推拉电子体系的二阶非线性光学性质  

Structure and second-order optic properties of organic molecular with push and pull components

作　　者：郝国栋[1] 牛海军[1] 李东平[2] 王云龙[1] 姜兆华[1] 

机构地区：[1]哈尔滨工业大学应用化学系 [2]哈尔滨理工大学化学与环境系,哈尔滨150080

出　　处：《哈尔滨工业大学学报》2006年第6期909-911,共3页Journal of Harbin Institute of Technology

基　　金：黑龙江省教育厅骨干教师基金项目(1055G055)

摘　　要：利用AM1半经验公式初始优化具有推拉电子结构的有机分子结构,确定了分子为非平面构型.用半经验方法ZINDO/S研究了分子的电子光谱性质.在结构优化的基础上,用二种基组以从头算的量子化学程序Gaussian98计算了分子的二阶非线性能与一阶超极化率值.发现不同的基组有不同的结果,但都在同一数量级上.计算结果表明,该分子具有良好的二阶非线性光学性能,在光学计算与通信中有重要的潜在应用.This contribution of the understanding of non-linear optical （NLO ） properties of organic system is concentrated on donor-acceptor aromatic systems. We report accurate ab initio quantum chemical calculations of the first static hyperpolarizablility （β） and electronic spectra of organic molecule containing push-pull components. Geometries of molecular were optimized by the AM1 methods. The Uv-visible spectrum was calculated by ZINDO/S method. The β was obtained to be in the same order at the Hartree-Fock level with STO-3G minimal basis set and with the 6-31G basis set using Gaussian 98 program. The result suggested that the molecular can be used in optical communication and computation in the future.

关 键 词：推拉电子体系 二阶非线性极化率 从头量子化学计算 

分 类 号：O641[理学—物理化学]