Sos parallel to tddft study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations
文献类型：期刊论文
| 作者 | Li, FF; Wu, DS; Lan, YZ; Shen, J; Huang, SP; Cheng, WD; Zhang, H; Gong, YJ |
| 刊名 | Polymer
 |
| 出版日期 | 2006-02-22 |
| 卷号 | 47期号:5页码:1749-1754 |
| ISSN号 | 0032-3861 |
| 关键词 | Dft Sos method Polarizability |
| DOI | 10.1016/j.polymer.2006.01.002 |
| 通讯作者 | Cheng, wd() |
| 英文摘要 | In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. the ground state configurations of these compounds are obtained by the geometrical optimizations based on the b3lyp/6-31g** level. the transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the b3lyp/6-31g* level. the calculated results show that the third-order polarizitbility |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; 3RD-HARMONIC GENERATION ; POLYPARAPHENYLENE VINYLENE ; ELECTRONIC EXCITATIONS ; CONJUGATED POLYMERS ; THIOPHENE OLIGOMERS ; SMALL MOLECULES ; HYPERPOLARIZABILITIES ; POLYACETYLENE ; (HYPER)POLARIZABILITIES |
| WOS研究方向 | Polymer Science |
| WOS类目 | Polymer Science |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCI LTD |
| WOS记录号 | WOS:000235746700034 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379285 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Cheng, WD |
| 作者单位 | Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, State Key Lab Struct Chem, Fujian 350002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, FF,Wu, DS,Lan, YZ,et al. Sos parallel to tddft study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations[J]. Polymer,2006,47(5):1749-1754. |
| APA | Li, FF.,Wu, DS.,Lan, YZ.,Shen, J.,Huang, SP.,...&Gong, YJ.(2006).Sos parallel to tddft study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations.Polymer,47(5),1749-1754. |
| MLA | Li, FF,et al."Sos parallel to tddft study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations".Polymer 47.5(2006):1749-1754. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。