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题名: Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations
作者: Xiao, Daoqing1;  Yu, Dan1;  Xu, Xiling1;  Yu, Zijun1;  Du, Yikui1;  Gao, Zhen1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: p-fluoroanisole ;  band origin ;  R2PI ;  zero point level (ZPL) energy ;  ab initio
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2008-06-30
DOI: 10.1016/j.molstruc.2007.09.012
卷: 882, 期:1-3, 页:56-62
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The vibronic structure of p-fluoroanisole in the first excited state (SI) has been investigated with mass selected resonance-enhanced two photon ionization spectroscopy. The band origin of S-1 <- S-0 transition of p-fluoroanisole is measured to be 35149 cm(-1), which is red-shifted by 1234 cm(-1) with respect to that of anisole. Combining with the ab initio calculations, the measured frequencies 397, 487, 559, 840 and 1150 cm(-1) in the S-1 state are assigned as the in-plane ring vibrational mode 9b, 6a, 6b, 1 and 9a, respectively. The optimized molecular geometries and vibrational frequencies of p-fluoroanisole in the ground state (S-0) and cation ground state (D-0) are also achieved from DFT calculations. (C) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  QUANTUM-CHEMICAL CALCULATIONS ;  RESONANT 2-PHOTON IONIZATION ;  GAS-PHASE ;  ELECTRON-DIFFRACTION ;  MICROWAVE-SPECTRUM ;  ANISOLE ;  SPECTROSCOPY ;  CONFORMATIONS ;  TRANSITION
语种: 英语
WOS记录号: WOS:000257390400007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140925
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, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Xiao, Daoqing,Yu, Dan,Xu, Xiling,et al. Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,882(1-3):56-62.
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