ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(06)>> 544-547     doi: 10.3866/PKU.WHXB19980612         中文摘要
Mechanism of the Isomerization of Nitryl Hydride
Hu Hai-Quan
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059
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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.

Keywords: Ab initio   Nitryl hydride   Isomerization  
Received: 1997-08-14 Accepted: 1997-09-29 Publication Date (Web): 1998-06-15
Corresponding Authors: Hu Hai-Quan Email:

Cite this article: Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Phys. -Chim. Sin., 1998,14 (06): 544-547.    doi: 10.3866/PKU.WHXB19980612
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