四川师范大学学报（自然科学版）2017，Vol.40Issue(3)：357-360,4.DOI:10.3969/j.issn.1001-8395.2017.03.015
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
摘要
Abstract
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 x 105 a.u..关键词
芘衍生物/密度泛函理论/有限场/非线性光学Key words
pyrene derivatives/density functional theory/the finite field/nonlinear optical分类
化学化工引用本文复制引用
兰子平,陈自然..芘及其衍生物分子的非线性光学性质[J].四川师范大学学报（自然科学版）,2017,40(3):357-360,4.基金项目
四川省教育厅自然科学重点基金(16ZA0316) （16ZA0316）
