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题名: Characterization and activity of CH3OOH and CH3CH2OOH - Study on a photoelectron spectroscopy
作者: Li, YM;  Sun, Q;  Li, HY;  Ge, MF;  Wang, DX
关键词: hydroperoxide ;  photoelectron spectroscopy ;  quantum calculation
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2005-08-01
卷: 23, 期:8, 页:993-996
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: The ionization energies of MHP (CH3OOH) and EHP (CH3CH2OOH) have been determined by HeI photoelectron spectroscopy (PES) measurement and both Gaussian-2 (G2) calculation and Hartree-Fock (HF) method on the basis of Koopmans theorem at 6-311 + G* basis set level for the first time. The assignment and characterization of PE spectra of MHP and EHP were also supported by the G2 and HF calculations. The first ionization energies of MHP and EHP are 9.87 and 9.65 eV, respectively. Higher solubility of EHP in the atmosphere was attributed to their lower ionization energy values.
关键词[WOS]: DIFFERENT IONIC STATES ;  ELECTRONIC-STRUCTURE ;  HYDROXYMETHYL HYDROPEROXIDE ;  HYDROGEN-PEROXIDE ;  CHEMISTRY ;  HYDROCARBONS ;  TROPOSPHERE ;  RADICALS ;  SPECTRUM ;  IMPACT
语种: 英语
WOS记录号: WOS:000232194400009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139703
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, Ctr Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China
3.Shaoxing Coll Arts & Sci, Dept Chem, Zhejiang 312000, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Li, YM,Sun, Q,Li, HY,et al. Characterization and activity of CH3OOH and CH3CH2OOH - Study on a photoelectron spectroscopy[J]. CHINESE JOURNAL OF CHEMISTRY,2005,23(8):993-996.
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