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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (06): 544-547    DOI: 10.3866/PKU.WHXB19980612
Note     
Mechanism of the Isomerization of Nitryl Hydride
Hu Hai-Quan
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059
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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 wordsAb initio      Nitryl hydride      Isomerization     
Received: 14 August 1997      Published: 15 June 1998
Corresponding Authors: Hu Hai-Quan   
Cite this article:

Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride. Acta Physico-Chimica Sinica, 1998, 14(06): 544-547.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19980612     OR     http://www.whxb.pku.edu.cn/Y1998/V14/I06/544

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