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Citation: Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Physico-Chimica Sinica, ;1998, 14(06): 544-547. doi: 10.3866/PKU.WHXB19980612 shu

Mechanism of the Isomerization of Nitryl Hydride

Hu Hai-Quan

1.
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059

Received Date: 14 August 1997
Available Online: 15 June 1998

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.
- Ab initio,
- Nitryl hydride,
- Isomerization
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