Influence of rotational isomerism on two-photon absorption properties of FTC chromophores

被引：6
作者：
Han Guang-Chao [1 ]
Zhao Ke [1 ]
Liu Peng-Wei [1 ]
Zhang Li-Li [1 ]
机构：
[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
来源：
CHINESE PHYSICS B | 2012年 / 21卷 / 11期
基金：
中国国家自然科学基金;
关键词：
rotational isomerism; two-photon absorption; organic molecule; OPTICAL-PROPERTIES; ORGANIC-MOLECULES; DESIGN;
D O I：
10.1088/1674-1056/21/11/118201
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The influence of rotational isomerism on the two-photon absorption (TPA) of FTC chromophores has been investigated using the quadratic response theory with the B3LYP functional. Eight rotamers induced by three rotatable single bonds in the molecule are fully optimized, and it is found that their conformational energies are nearly degenerate. Our calculations demonstrate that rotational isomerism has an important effect on the TPA cross sections. For a certain rotamer, the maximum TPA cross section is enhanced significantly. In addition, in the longer wavelength region, the rotational isomerism could lead to a large shift of the TPA position.
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页数：6
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