高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (9): 1385.

• 论文 • 上一篇    下一篇

硝基氢的异构化及分解反应的从头算研究

冯大诚, 王镇, 王秉泽, 邓从豪   

  1. 山东大学理论化学研究室, 济南, 250100
  • 收稿日期:1993-10-13 修回日期:1994-05-25 出版日期:1994-09-24 发布日期:1994-09-24
  • 通讯作者: 冯大诚,男,47岁,副教授.
  • 作者简介:冯大诚,男,47岁,副教授.
  • 基金资助:

    国家自然科学基金

An ab initio Mo Study of the Isomerization and Dissociation of Nitryl Hydride

FENG Da-Cheng, WANG Zhen, WANG Bing-Ze, DENG Cong-Hao   

  1. Institute of Theoretical Chemistry, Shandong University, Ji'nan, 250100
  • Received:1993-10-13 Revised:1994-05-25 Online:1994-09-24 Published:1994-09-24

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被引次数

1

摘要： 用从头计算方法对硝基氢(HNO2)体系的异构化及分解反应进行了研究,在6-31G水平上,该化合物异构化为反式亚硝酸的势垒为292kJ/mol,且不易分解为H+NO2或O+HNO.

关键词: 从头计算, 硝基氢, 异构化, 分解

Abstract: The results of an ab intio MOstudy of the isomerization and dissociation reaction of nitryl hydride(HNO2)has been reported. It is found that, at 6-31Glevel, the energy barrier from nitryl hydride HNO2 to trans-HONOis 292 kJ/mol, and it does not dissociat to H+NO2 or O+HNOeasily.

Key words: Ab initio, Nitryl Hydride, Isomerization, Dissociation

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