物理化学学报 >> 1998, Vol. 14 >> Issue (06): 544-547.doi: 10.3866/PKU.WHXB19980612

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硝基氢异构化反应的理论研究

胡海泉   

  1. 聊城师范学院物理系，聊城 252059
  • 收稿日期:1997-08-14 修回日期:1997-09-29 发布日期:1998-06-15
  • 通讯作者: 胡海泉

Mechanism of the Isomerization of Nitryl Hydride

Hu Hai-Quan   

  1. Department of Physics,Liaocheng Teacher's College,Liaocheng 252059
  • Received:1997-08-14 Revised:1997-09-29 Published:1998-06-15
  • Contact: Hu Hai-Quan

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关键词: 从头算, 硝基氢, 异构化

Abstract:

The isomerization of singlet, nitryl hydride (HNO2) has been studied by using ab initio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction is exothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ•mol-1, and nitryl hydride is not easily isomerized to trans-HONO.

Key words: Ab initio, Nitryl hydride, Isomerization