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学科主题: 物理化学
题名: The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory
作者: Zhou, Panwang1;  Liu, Jianyong1;  Han, Keli1;  He, Guozhong1
通讯作者: 韩克利
关键词: spin-flip density functional theory ;  photoisomerization ;  PSB3 ;  PSB11
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2014-01-15
DOI: 10.1002/jcc.23463
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000327853300002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144226
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
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.
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