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题名: REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers
作者: Dong, Changwu1;  Zhang, Lijuan1;  Liu, Sheng1;  Hu, Lili1;  Cheng, Min1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: 3-Chlorostyrene ;  Rotamer ;  REMPI ;  MATI ;  Ab initio ;  Isotopomers ;  DFT
刊名: JOURNAL OF MOLECULAR SPECTROSCOPY
发表日期: 2014
DOI: 10.1016/j.jms.2013.11.005
卷: 295, 页:62-62
收录类别: SCI
文章类型: Correction
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Physics, Atomic, Molecular & Chemical ;  Spectroscopy
研究领域[WOS]: Physics ;  Spectroscopy
英文摘要: The ab initio and DFT calculations predict two stable rotamers, cis and trans, for 3-chlorostyrene in each of the S-0, S-1 and D-0 states. In the two-color resonant two-photon ionization (2C-R2PI) spectra, the band origins of S-1 <- S-0 electronic transition of cis and trans 3-chlorostyrene appears respectively at 33 766 +/- 3 and 34 061 +/- 3 cm(-1). The mass-analyzed threshold ionization (MATI) spectra give the adiabatic ionization energies of 69 701 +/- 4 cm(-1) and 69 571 +/- 4 cm(-1) for cis and trans rotamers. Within the experimental detection limit, the measured transition energies are the same for both the Cl-35 and Cl-37 isotopomers. The observed active modes of rotamers in the S-1 and D-0 states involve mainly the in-plane ring deformation and substituent-sensitive bending vibration. It is derived from the 2C-R2PI and MATI spectroscopic data that the cis rotamer is more stable than the trans rotamer by 218 +/- 30, 513 +/- 30 and 88 +/- 30 cm(-1) for the S-0, S-1 and D-0 states, respectively. (C) 2013 Elsevier Inc. All rights reserved.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  RESONANT 2-PHOTON IONIZATION ;  AB-INITIO CALCULATIONS ;  RYDBERG STATES ;  VIBRATIONAL-SPECTRUM ;  CL-37 ISOTOPOMERS ;  INFRARED-SPECTRA ;  ENERGY ;  ISOMERIZATION ;  CATION
语种: 英语
WOS记录号: WOS:000330260400011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137993
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Dong, Changwu,Zhang, Lijuan,Liu, Sheng,et al. REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2014,295:62-62.
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