(CH_3)_3NH^+胺碱金属分子设计及非线性光学性质的理论研究  

Theoretical research of the nonlinear optical properties of amine alkali metal compounds (CH_3)_3NHM( M = Li,Na,K,Li_3O,Na_3O,K_3O)

作　　者：余杰[1] 肖文敏[1,2] 罗冬梅 靳瑞发[1,2] YU Jie;XIAO Wenmin;LUO Dongmei;JIN Ruifa(College of Chemistry and Chemical Engineering,Chifeng University,Chifeng 024000,China;Inner Mongolia Key Laboratory of Photoelectric Functional Materials,Chifeng 024000,China)

机构地区：[1]赤峰学院化学化工学院,内蒙古赤峰024000 [2]内蒙古自治区光电功能材料重点实验室,内蒙古赤峰024000

出　　处：《化学研究与应用》2018年第2期249-253,共5页Chemical Research and Application

基　　金：内蒙古自治区科技厅重大资助项目(2015MS0201)资助;内蒙古自治区教育厅资助项目(NJZY238)资助

摘　　要：在MP2/6-311+g(d)水平下,设计和理论研究了六个胺碱金属分子(CH_3)_3NHM(M=Li,Na,K,Li_3O,Na_3O,K_3O)的结构及非线性光学性质(NLO)。结果显示:分子的电子云均是弥散松束缚的,均产生了额外电子,是一个电荷分离体系。(CH_3)_3N体系的第一超极化率(β_0)为165 a.u.,加入H^+后(CH_3)_3NH^+的β_0值是164 a.u.,加入碱金属及超碱金属离子后第一超极化率(β_0)明显增大,(CH_3)_3NHNa分子的β_0值(9664a.u.)及(CH_3)_3NHK_3O分子β_0值(9648a.u.)是(CH_3)_3N与(CH_3)_3NH^+的β_0值的58倍多,说明加入Na原子是提高NLO响应的一种新途径。Six amine alkali metal compounds have been designed and their nonlinear optical properties have been studied theoreti-cally at the level of MP2/6-311+g(d)in this paper.This series of compounds are made up of alkali metal M(M=Li,Na,K,Li30,Na30,K30),H+and(CH3)3N.The NB0charge and the analysis of the nonlinear optical properties turned out that the compounds are charge separation systems due to their extra electrons,and the compounds have good nonlinear optical properties according to the values of first-order hyperpolarizability执,and成value of(CH3)N is165a.u.and it turned into164a.u.after the joining of H+,while it increases obviously when alkali metals were loaded into the systems,which are very large and it is58times((CH3)3NHNa p0(9664a.u.)and(CH3)3NHK30p0(9648a.u.))more than that of(CH3)NH+,and the maximum one of(CH3)NHNa reaches9664(a.u.)among the six all,explain to join Na atoms is a new way to improve the NL0response.

关 键 词：胺碱金属 非线性光学 第一超极化率 

分 类 号：O641.1[理学—物理化学]