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Oligo(aromatic ether sulfone)-F as a Nonlinear Polarized Polymeric Material: an Experiment and DFT Study 被引量:2
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作者 GAN Dong-Er ZHANG Zhang +1 位作者 LI Qiao-Hong LI Wen-Mu 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2021年第3期383-393,275,共12页
Polymeric membranes with diverse structures have attracted much attention as new materials for nonlinear optical devices. In this report, a novel oligomer of poly(aromatic ether sulfone)(OAES) has been synthesized and... Polymeric membranes with diverse structures have attracted much attention as new materials for nonlinear optical devices. In this report, a novel oligomer of poly(aromatic ether sulfone)(OAES) has been synthesized and characterized. The electronic structure as well as linear and nonlinear optical properties has been studied by density function theory. The effect for general nonlinear optical polarizability of various condition has been further researched such as absence of side chains and introduction of phenyl substituent on side chains. The static and frequency-dependent hyperpolarizabilities of OAES and its derivatives have been calculated. This work interprets an efficient adjustment for the frequency response and the intensity of nonlinear optical polarizability can be achieved by regulating the structure of system, which provides a new potential for the application of oligomeric materials on nonlinear optical field. 展开更多
关键词 DFT method NLO properties oligo(aromatic ether sulfone)-F sum-over-states method
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芳香性氨基酸的二次谐波非线性光学性质 被引量:1
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作者 魏婧 程文旦 《物理化学学报》 SCIE CAS CSCD 北大核心 2013年第10期2215-2220,共6页
采用密度泛函理论(DFT)-B3LYP方法在6-31G*基组水平上,对芳香性氨基酸分子体系(Phe,[Phe―H],PheH+,Tyr,[Tyr―H],TyrH+,Trp,[Trp―H]和TrpH+)进行结构优化.在优化所得构型的基础上,利用含时密度泛函理论(TDDFT)-B3LYP在6-31G*基组上计... 采用密度泛函理论(DFT)-B3LYP方法在6-31G*基组水平上,对芳香性氨基酸分子体系(Phe,[Phe―H],PheH+,Tyr,[Tyr―H],TyrH+,Trp,[Trp―H]和TrpH+)进行结构优化.在优化所得构型的基础上,利用含时密度泛函理论(TDDFT)-B3LYP在6-31G*基组上计算了它们的激发态性质,并结合态求和方法研究了它们在二次谐波过程中的二阶极化率值.同时讨论了二次谐波非线性光学响应的起源及其产生变化的原因.计算结果表明,相对于中性的氨基酸分子,去质子化和质子化后的氨基酸分子的二阶极化率值都有明显的增加,且符合规律Phe<PheH+<[Phe―H]和Tyr<TyrH+<[Tyr―H].通过对它们电极化起源的分析,我们得到对于中性氨基酸分子,侧链芳香环上的π→π*跃迁对二阶极化率起主要贡献;对去质子化和质子化后的氨基酸分子,吲哚环上的π→π*电荷跃迁和α碳原子相连的氨基和羧基基团内电荷跃迁对二阶极化率起到同样重要的贡献. 展开更多
关键词 芳香性氨基酸 二阶极化率 质子化和去质子化分子 密度泛函理论 态求和方法
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二到七环多苯稠合物的三阶非线性光学效应的理论研究
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作者 程文旦 吴东升 +1 位作者 张浩 陈久桐 《化学学报》 SCIE CAS CSCD 北大核心 2001年第6期901-905,共5页
利用含组态相互作用的INDO-SDCI和态求和(SOS)方法,计算了二到七环的稠合多苯化合物的三种不同物理过程的频率相关的三阶非线性光学系数.讨论了不同光物理过程的色散行为及π电子离域程度对非线性光学效应的影响,同时给出计算简并四波混... 利用含组态相互作用的INDO-SDCI和态求和(SOS)方法,计算了二到七环的稠合多苯化合物的三种不同物理过程的频率相关的三阶非线性光学系数.讨论了不同光物理过程的色散行为及π电子离域程度对非线性光学效应的影响,同时给出计算简并四波混合(DFWM)的非线性光学系数的具体表达式.计算结果表明,三阶非线性光学系数随着环沿一维方向扩展而急剧增加,π-π*电荷转移对多苯稠合物的三阶非线性极化率起主要贡献. 展开更多
关键词 多苯稠合物 三阶NLO参数 态求和方法 三阶非线性光学效应 三阶非线性极化率
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扩展卟啉分子的多光子吸收特性 被引量:4
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作者 何远航 惠仁杰 +1 位作者 易院平 帅志刚 《物理化学学报》 SCIE CAS CSCD 北大核心 2008年第4期565-570,共6页
发展关联电子体系的多参考组态相互作用方法,应用态求和的张量方法,计算研究了三种扩展卟啉分子的多光子吸收特性.计算结果表明,通过中间插入噻吩杂环基团,扩展卟啉分子的双光子和三光子吸收峰发生较大红移,对应的吸收截面得到显著的提... 发展关联电子体系的多参考组态相互作用方法,应用态求和的张量方法,计算研究了三种扩展卟啉分子的多光子吸收特性.计算结果表明,通过中间插入噻吩杂环基团,扩展卟啉分子的双光子和三光子吸收峰发生较大红移,对应的吸收截面得到显著的提高,并且三光子吸收截面的增加更为明显;但是由于卟啉环扩大导致分子平面发生扭曲,三光子吸收截面的增大趋势明显减弱. 展开更多
关键词 多光子吸收 态求和张量方法 卟啉衍生物 多参考组态方法
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SOS Calculation of Nonlinear Optical Propertiesof Synthesized ASPBPh_4
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作者 ZHAO Xian, TIAN Yu-peng, ZHOU Yu-fang and JIANG Min-hua (State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, P. R. China) LIU Yong-jun and HU Hai-quan (Institute of Theoretical Chemistry, Shandong University, Jinan 250100) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2001年第2期207-211,共5页
The two-photon absorption induced lasing spectrum shows that the synthesized ASPBPh4, trans-4- [p- (N-methyl-N- (hydroxyethyl)amino) styryl]-N-methylpyridinium, has a distinct ef- ficiency of laser frequency up-conver... The two-photon absorption induced lasing spectrum shows that the synthesized ASPBPh4, trans-4- [p- (N-methyl-N- (hydroxyethyl)amino) styryl]-N-methylpyridinium, has a distinct ef- ficiency of laser frequency up-conversion. This nonlinear optical property of such a kind of com- pounds is related to two-photon absorption (TPA). In our work, we used the intermediate ne- glect of differential overlap (INDO) plus single-excitation configuration interaction (SCI) method to get the basic properties of the molecule, and calculated the second hyperpolarizability and the cross section of two-photon absorption by means of sum-over-state (SOS) expression. The rela- tionship between the structure and the properties is discussed. 展开更多
关键词 Two-photon absorption Semiempirical method sum-over-state
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