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Characterization and Activity of CH3OOH and CH3CH2OOH—Study on a Photoelectron Spectroscopy
  • ISSN号：1001-604X
  • 期刊名称：《中国化学：英文版》
  • 时间：0
  • 分类：O613.3[理学—无机化学;理学—化学] O657.3[理学—分析化学;理学—化学]
  • 作者机构：[1]Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, Chinab, [2]Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China, [3]Department of Chemistry, Shaoxing College of Arts and Sciences, Shaoxing, Zhejiang 312000, China, [4]Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China
  • 相关基金：Project supported by the Chinese Academy of Sciences （No.KJCX2-SW-H8 and Hundred Talents Fund） and the National Natural Science Foundation of China （Nos. 20477047, 20473094, 50372071）.
作者： 李益民[1,2,3], 孙巧[1], 李海洋[4], 葛茂发[1], 王殿勋[1]
关键词： 电光子分光光谱, 量子计算, 甲基过氧化氢, 乙基过氧化氢, 哈特里-福克法, hydroperoxide, photoelectron spectroscopy, quantum calculation
中文摘要：

MHP (CH3OOH ) 和 EHP (CH3CH2OOH ) 的电离精力被方法根据在 6-311+G* 基础的 Koopmans 定理设置了的光谱学(足) 测量和两个 Gaussian-2 (G2 ) 计算和 Hartree-Fock (HF ) 第一次铺平的 HeI 光电子决定了。MHP 和 EHP 的 PE 系列的任务和描述被 G2 和 HF 计算也支持。MHP 和 EHP 的第一个电离精力分别地是 9.87 和 9.65 eV。在空气的 EHP 的更高的溶解度被归因于他们的更低的电离精力价值。

英文摘要：

The ionization energies of MHP （CH3OOH） and EHP（CH3CH2OOH） nave been determined by Hel 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.

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期刊信息
  • 《中国化学：英文版》
  • 主管单位:
  • 主办单位:中国化学会
  • 主编：
  • 地址：上海市枫林路354号中科院上海有机化学研究所
  • 邮编：200032
  • 邮箱：
  • 电话：021-54925243
  • 国际标准刊号：ISSN：1001-604X
  • 国内统一刊号：ISSN：31-1547/O6
  • 邮发代号:4-646
  • 获奖情况:
  • 中国期刊方阵“双高”期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,英国英国皇家化学学会文摘
  • 被引量:175