取代多烯超瑞利散射(HRS)第一超极化率的DFT研究(ⅱ)

N. S. Labidi
{"title":"取代多烯超瑞利散射(HRS)第一超极化率的DFT研究(ⅱ)","authors":"N. S. Labidi","doi":"10.4314/jfas.v14i1.12","DOIUrl":null,"url":null,"abstract":"Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function the basis sets, of electron  correlation, of the size, of the frequency dispersion and the geometry. These calculations confirm the huge effects of electron correlation, the Møller– Plesset (MP2) results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory  exchange- correlation functionals, B3LYP, M062X, B3P86 and CAM-B3LYP are comparable to the MP2 for characterizing the dynamic first  hyperpolarizability. The TDB3LYP/6-31+G* level show that, as increasing the the separation distance (dN···N /Å) and introducing a stronger donor the  avereage BLA value decreases and the βHRS increase. In addition, a quantitative relationship was established between the first hyperpolarizability HRS    and the separation distance (dN···N /Å) at MP2, B3LYP and M062X level of theory. ","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A DFT study of Hyper-Rayleigh Scattering (HRS) first hyperpolarizability of substituted polyene: Part (ii)\",\"authors\":\"N. S. Labidi\",\"doi\":\"10.4314/jfas.v14i1.12\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function the basis sets, of electron  correlation, of the size, of the frequency dispersion and the geometry. These calculations confirm the huge effects of electron correlation, the Møller– Plesset (MP2) results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory  exchange- correlation functionals, B3LYP, M062X, B3P86 and CAM-B3LYP are comparable to the MP2 for characterizing the dynamic first  hyperpolarizability. The TDB3LYP/6-31+G* level show that, as increasing the the separation distance (dN···N /Å) and introducing a stronger donor the  avereage BLA value decreases and the βHRS increase. In addition, a quantitative relationship was established between the first hyperpolarizability HRS    and the separation distance (dN···N /Å) at MP2, B3LYP and M062X level of theory. \",\"PeriodicalId\":15885,\"journal\":{\"name\":\"Journal of Fundamental and Applied Sciences\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-06-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Fundamental and Applied Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4314/jfas.v14i1.12\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Fundamental and Applied Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4314/jfas.v14i1.12","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

利用DFT泛函研究了推拉多烯的第一超极化率βHRS与基集、电子相关、大小、频散和几何的关系。这些计算证实了电子相关的巨大影响,Møller - Plesset (MP2)结果再现了参考CCSD(T)能级获得的第一超极化率值。在密度泛函理论交换相关泛函中,B3LYP、M062X、B3P86和CAM-B3LYP表征动态第一超极化率的能力与MP2相当。TDB3LYP/6-31+G*水平表明,随着分离距离(dN···N /Å)的增加和引入更强的供体,平均BLA值降低,βHRS升高。此外,在MP2、B3LYP和M062X的理论水平上建立了第一超极化率HRS与分离距离(dN···N /Å)的定量关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
A DFT study of Hyper-Rayleigh Scattering (HRS) first hyperpolarizability of substituted polyene: Part (ii)
Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function the basis sets, of electron  correlation, of the size, of the frequency dispersion and the geometry. These calculations confirm the huge effects of electron correlation, the Møller– Plesset (MP2) results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory  exchange- correlation functionals, B3LYP, M062X, B3P86 and CAM-B3LYP are comparable to the MP2 for characterizing the dynamic first  hyperpolarizability. The TDB3LYP/6-31+G* level show that, as increasing the the separation distance (dN···N /Å) and introducing a stronger donor the  avereage BLA value decreases and the βHRS increase. In addition, a quantitative relationship was established between the first hyperpolarizability HRS    and the separation distance (dN···N /Å) at MP2, B3LYP and M062X level of theory. 
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
审稿时长
16 weeks
期刊最新文献
Statistical study and analysis of annual rainfall in the Naama region (Algeria) Experimental study of the flow of viscous Newtonian fluids in a centrifugal pump A DFT study of Hyper-Rayleigh Scattering (HRS) first hyperpolarizability of substituted polyene: Part (ii) Crystal structure and Hirshfeld analysis of (C Times effect on morphological, structural and optical behaviors of cds thin films for photoelectrochemical cells application
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1