1-胺基-4-硝基-1,3-丁二烯的非线性光学性质的理论研究  

Theoretical Research on Nonlinear Optical Property of 1-amino-4-nitro -1,3-butadiene

作　　者：毕剑[1] 李辉[1] 谢军楷[1] 

机构地区：[1]四川师范大学化学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2003年第4期384-387,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省杰出青年基金资助项目

摘　　要：以B3LYP/6 31+G 水平上优化的构型为基础,采用有限场方法(FF),分别在从头算HF和包含电子相关的MP2及B3LYP水平上计算了1 胺基 4 硝基 1,3 丁二烯的非线性光学系数.发现电子相关对分子的非线性光学极化率的影响很大,在MP2水平上计算的一阶超极化率βvec是相同基组下HF计算值的2～3倍.在从头算水平上,采用含时间的藕合微扰法(TDHF),计算了1 胺基 4 硝基 1,3 丁二烯的非线性光学极化率,得到了分子在730～24791nm范围内的色散曲线,考察了分子的色散效应.Based on the geometric parameters optimized at B3LYP/631+G* level, nonlinear optical (NLO) susceptibilities of 1amino4nitro1,3butadiene have been calculated by using finite field(FF) at ab initio HatreeFock (HF), MollerPlesset secondorder perturbation(MP2) and density functional theory (B3LYP) levels respectively. It is found that the NLO polarizabilities are sensitive to the effect of electronic correlation, for example, the hyperpolarizabilities calculated at MP2 level are about 2～3 times those calculated at HF level with the same basis sets. In addition, the dispersion curves of the title compound, over the range of 730～24 791 nm, are depicted with ab initio timedependant HartreeFock(TDHF) method.

关 键 词：1—胺基—4—硝基—1 3—丁二烯 非线性光学系数 电子相关效应 

分 类 号：O541.2[理学—物理]