DICP OpenIR
学科主题物理化学
The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory
Zhou, Panwang; Liu, Jianyong; Han, Keli; He, Guozhong; Han KL(韩克利)
关键词Spin-flip Density Functional Theory Photoisomerization Psb3 Psb11
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2014-01-15
DOI10.1002/jcc.23463
35期:2页:109-120
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]RETINAL CHROMOPHORE MODEL ; POTENTIAL-ENERGY SURFACES ; EXCITED-STATE RELAXATION ; COUPLED-CLUSTER METHODS ; MULTICONFIGURATIONAL PERTURBATION-THEORY ; CIS-TRANS ISOMERIZATION ; AB-INITIO DYNAMICS ; RHODOPSIN CHROMOPHORE ; CONICAL INTERSECTION ; FEMTOSECOND FLUORESCENCE
英文摘要This extensive theoretical study employed the spin-flip density functional theory (SFDFT) method to investigate the photoisomerization of 11-cis-retinal protonated Schiff base (PSB11) and its minimal model tZt-penta-3,5-dieniminium cation (PSB3). Our calculated results indicate that SFDFT can perform very well in describing the ground- and excited-state geometries of PSB3 and PSB11. We located the conical intersection (CI) point and constructed the photoisomerization reaction path of PSB3 and PSB11 by using the SFDFT method. To further verify the SFDFT results, we computed the energy profiles along the constructed linearly interpolated internal coordinate (LIIC) pathways by using high-level theoretical methods, such as the EOM-CCSD, CR-EOM-CCSD(T), CASPT2, NEVPT2, and XMCQDPT2 methods. The SFDFT method predicts that the photoisomerization of PSB3 is barrierless, in accordance with previous complete-active-space self-consistent-field (CASSCF) results. However, an energy barrier is predicted along the LIIC pathways of PSB11. This finding is different from previous CASSCF results and may indicate that the photoisomerization of PSB11 in gas phase is similar to that in solution. However, the higher spin contamination of the SFDFT method in the vicinity of the CI point caused the located CI geometry to deviate from that of the real CI. In addition, the LIIC pathways are only approximations to the minimum energy path (MEP). Thus, further experimental and theoretical studies are needed to verify the existence of an energy barrier along the photoisomerization reaction path of PSB11 in gas phase. (c) 2013 Wiley Periodicals, Inc.
语种英语
WOS记录号WOS:000327853300002
引用统计
被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/144226
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
推荐引用方式
GB/T 7714
Zhou, Panwang,Liu, Jianyong,Han, Keli,et al. The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2014,35(2):109-120.
APA Zhou, Panwang,Liu, Jianyong,Han, Keli,He, Guozhong,&韩克利.(2014).The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory.JOURNAL OF COMPUTATIONAL CHEMISTRY,35(2),109-120.
MLA Zhou, Panwang,et al."The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory".JOURNAL OF COMPUTATIONAL CHEMISTRY 35.2(2014):109-120.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
2014Ilv3uSbmlM.PDF(806KB)期刊论文作者接受稿开放获取CC BY-NC-SA请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhou, Panwang]的文章
[Liu, Jianyong]的文章
[Han, Keli]的文章
百度学术
百度学术中相似的文章
[Zhou, Panwang]的文章
[Liu, Jianyong]的文章
[Han, Keli]的文章
必应学术
必应学术中相似的文章
[Zhou, Panwang]的文章
[Liu, Jianyong]的文章
[Han, Keli]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

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。