芘及其衍生物分子的非线性光学性质  

Nonlinear Optical Properties of Pyrene and Its Derivatives Molecules

作　　者：兰子平[1] 陈自然[2] 

机构地区：[1]内江师范学院化学化工学院,四川内江641100 [2]四川职业技术学院建筑与环境工程系,四川遂宁629000

出　　处：《四川师范大学学报（自然科学版）》2017年第3期357-360,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学重点基金(16ZA0316)

摘　　要：使用密度泛函理论和有限场方法在B3LYP/6-311++G^(**)理论水平计算芘及其5个衍生物分子的非线性光学性质.结果显示:芘及其OH—、CH_3O—、F—、C≡N—和CH≡C—基团取代衍生物分子的最低能量电子跃迁均为HOMO到LUMO的π-π~*跃迁.6个分子具有良好的三阶非线性光学性质,引入CH≡C—的分子三阶非线性光学性质最大,为2.7×10~5a.u..The nonlinear optical properties of pyrene and its five derivatives were calculated using the density functional theory and the finite field method at B3LYP/6-311 ＋ ＋ G ＊ ＊ theoretical level.The results show that the minimum energy transition of pyrene and its OH—,CH3 O—,F—,C ≡ N— and CH ≡ C— groups substituting pyrene molecules are from HOMO to LUMO for the π-π^＊ electronic transition.The six molecules have good the third-order nonlinear optical properties,and the maximum the third-order nonlinear optical properties of CH≡ C,— substituting pyrene derivatives molecule is 2.7 × 10^5 a.u..

关 键 词：芘衍生物 密度泛函理论 有限场 非线性光学 

分 类 号：O641[理学—物理化学]