%0 Journal Article
%T Theoretical studies of nonlinear optical properties of a novel double-conjugated-segment molecule<br>一种新型双共轭链分子非线性光学性质的理论研究
%A Huang Xiao-Ming
%A Tao Li-Min
%A Guo Ya-Hui
%A Gao Yun
%A Wang Chuan-Kui
%A <br>黄晓明
%A 陶丽敏
%A 郭雅慧
%A 高 云
%A 王传奎
%J 物理学报
%D 2007
%I 
%X One-photon and two-photon absorption properties of a double-conjugated-segment molecule (BSBAB) composed of two single-conjugated-segment molecules are studied by using density functional theory at ab initio level. The optimized geometrical structure shows that the two single-conjugated-segment parts in molecule BSBAB retain their own coplanarity and are nearly perpendicular to each other, which seems to indicate that the molecule BSBAB contains optical characteristics of both parts. The molecule BSBAB is found to have three two-photon absorption peaks in lowest energy region which are contributed respectively the two single-conjugated-segment parts respectively and the coupling between them. This also demonstrates that the molecule BSBAB is a broadband strong two-photon absorption chromophore. The response theory approach at Hatree-Fock level is used to prove the convergence of results given by the state summation method with truncated approximation. The charge-transfer process between the charge-transfer states is visualized. The theoretical results are in good agreement with the measurements.
%K two-photon absorption
%K double-conjugated-segment organic molecule
%K nonlinear optics<br>双光子吸收
%K 双共轭链有机分子
%K 非线性光学
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=4AC2ECE5BBADDC96&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=94C357A881DFC066&sid=E47E46FC9ED0D928&eid=943A5E0AB1B46CE9&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=24