The isomerization of singlet, nitryl hydride(HNO2) has beed studied by using abinitio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction isexothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ·mol-1, and nitryl hydride is not easilyisomerized to trans-HONO.
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