用ＭＮＤＯ方法研究了硝基烷烃分子中α－Ｈ原子的［１，３］迁移反应。用Ｐｕｌａｙ方法优化了反应物和产物的平衡几何构型，算得了反应途径，获得了过渡态，由虚振动模式对过渡态进行了确证。计算了该反应的热力学参量，进一步论证了该反应发生的可能性及和反应历程。 The MNDO method was used to study the [1,3] migration of α-H atoms in nitroalkanes. Pulay method was used to optimize the equilibrium geometry of reactants and products. The reaction pathway was calculated and the transition state was obtained. The transition state was confirmed by the mode of virtual vibration. The thermodynamic parameters of the reaction were calculated, and the possibility of the reaction and the reaction process were further demonstrated.