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Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach
Guo, Jin-Chang2; Hou, Gao-Lei1,3; Li, Si-Dian2; Wang, Xue-Bin1
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2012-02-02
DOI10.1021/jz201593z
3期:3页:304-308
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]QUADRATIC CONFIGURATION-INTERACTION ; AROMATIC ANIONS ; NEGATIVE-ION ; AFFINITIES ; DENSITY ; TRIMETHYLENEMETHANE ; STABILITY ; ENERGIES ; CCSD
英文摘要Despite a seemingly simple appearance, cyclobutanetetraone (C4O4) has four low-lying electronic states. Determining the theoretically has been proven to be considerably challenging and remains energetic ordering of these states and the ground state of C4O4- largely unresolved to date. Here, we report a low-temperature negative ion photoelectron spectroscopic approach. Well-resolved spectra were obtained at both 193 and 266 nm. Combined with recent theoretical studies and our own Franck-Condon factors simulations, the ground state of C4O4- and the ground and two low-lying excited states of C4O4 are determined to be (2)A(2u), B-3(2u), (1)A(1g) (8 pi), and B-1(2u), respectively. The frequency of the ring breathing mode (1810 +/- 20 cm(-1)), the electron affinity (3.475 +/- 0.005 eV), and the term values of (1)A(1g) (8 pi) (6.27 +/- 0.5 kJ/mol) and B-1(2u) (13.50 +/- 0.5 kJ/mol) are also directly obtained from the experiments.
语种英语
WOS记录号WOS:000299860200006
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143079
专题中国科学院大连化学物理研究所
作者单位1.Shanxi Univ, Inst Mol Sci, Taiyuan 030006, Peoples R China
2.Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA
3.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
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Guo, Jin-Chang,Hou, Gao-Lei,Li, Si-Dian,et al. Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2012,3(3):304-308.
APA Guo, Jin-Chang,Hou, Gao-Lei,Li, Si-Dian,&Wang, Xue-Bin.(2012).Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,3(3),304-308.
MLA Guo, Jin-Chang,et al."Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3.3(2012):304-308.
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