含三种不同π电子中心的几种双光子吸收材料的理论研究

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (3): 526.

含三种不同π电子中心的几种双光子吸收材料的理论研究

杨丽, 任爱民, 封继康, 刘孝娟, 周新

吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023

收稿日期:2003-03-27 出版日期:2004-03-24 发布日期:2004-03-24
通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事理论化学研究.E-mail;jikangf@yahoo.com E-mail:jikangf@yahoo.com
基金资助:
国家自然科学基金(批准号;20273023;90101026);国家“九七三”计划(批准号;2002CB613406)资助

Theoretical Studies on Several TPA Materials with Three Different π Electron Centers

YANG Li, REN Ai-Min, FENG Ji-Kang, LIU Xiao-Juan, ZHOU Xin

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2003-03-27 Online:2004-03-24 Published:2004-03-24

摘要/Abstract

摘要： 用密度泛函理论及ZINDO方法,从理论上研究了含二苯乙炔、二苯乙烯和偶氮苯等3种不同π电子中心的几种非线性光学(NLO)材料的双光子吸收截面δ(ω)及三阶非线性光学系数(γ).同时以正确的分子几何构型及UV-Vis光谱为基础,系统地研究和对比了它们的单光子吸收(OPA)和双光子吸收(TPA)的吸收峰位置.

关键词: &pi, 电子中心, 取代基, 双光子吸收截面

Abstract: Using density functional theory and ZINDO method, the two-photon absorption(TPA) cross section( δ ) and nonlinear third-order optical hyperpolarizabilities( γ ) of several TPA materials with three different π electron centers(diphenylacetylene, stilbene and azobenzene) were theoretically investigated. On the basis of correct geometry and UV-Vis spectrum, the position and strength of the one-photon absoorption(OPA) and two-photon(TPA) were studied and compared systematically.

Key words: π-Electron center, Substituent, Two-photon absorption cross-section

中图分类号:

O641

TrendMD:

杨丽, 任爱民, 封继康, 刘孝娟, 周新. 含三种不同π电子中心的几种双光子吸收材料的理论研究. 高等学校化学学报, 2004, 25(3): 526.

YANG Li, REN Ai-Min, FENG Ji-Kang, LIU Xiao-Juan, ZHOU Xin . Theoretical Studies on Several TPA Materials with Three Different π Electron Centers. Chem. J. Chinese Universities, 2004, 25(3): 526.

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