高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (1): 127.

• 研究快报 • 上一篇    下一篇

六氯苯与OH自由基的反应

王鹤峰1, 李兆龙1, 朱卡克1, 王育彬1, 黄明宝2, 文振翼1   

  1. 1. 西北大学现代物理研究所, 西安 710069;
    2. 中国科学技术大学研究生院化学部, 北京 100039
  • 收稿日期:2000-05-24 出版日期:2001-01-24 发布日期:2001-01-24
  • 通讯作者: 文振翼(1937年出生),男,教授,博士生导师,从事量子化学理论和应用研究.
  • 基金资助:

    国家自然科学基金(批准号:29773035和9892162)资助

Studies on the Reaction of OH Radical with Hexachlorobenzene

WANG He-Feng1, LI Zhao-Long1, ZHU Ka-Ke1, WANG Yu-Bin1, HUANG Ming-Bao2, WEN Zhen-Yi1   

  1. 1. Institute of Modern Phyics, Northwest University, Xian 710069, China;
    2. Chemistry Division, Graduate School, Universityof Scienceand Technology of China, Beijing 100026, China
  • Received:2000-05-24 Online:2001-01-24 Published:2001-01-24

PDF (PC)

被引次数

33

关键词: 六氯苯, 密度泛函理论, AM1

Abstract: DFTand AM1 methods were used to study the reaction of OHradical with hexachlorobenzene(HCB). The optimized structures of the reactants, the products and the transition states were found. Areasonable reaction path was determined through IRCcalculations. The activation energy obtained is in good agreement to the experimental value.

Key words: Hxachlorobenzene, DFT, AM1

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