本文用从头算分子轨道法,研究了线性分子N_2O和H_2四种可能的相互作用机理:(a)N-N-O+:(b)N-N-O+H-H;(c)H-H+N-N-O;(d)+N-N-O,计算结果表明,按(b)、(c)共线方式相互接近时,两分子间距离分别为2.55A和2.80A,可形成分子间的缔合物;以方式(a)两分于相互碰撞时,能发生化学反应,在MP~2/3-21G的水平上,求得活化势垒为232.56KJ·mol~(-1);而按照方式(d),体系的能量随分子间距离减小而升高,没有稳定点存在。 In this paper, ab initio molecular orbital method is used to study the four possible interaction mechanisms of N 2 O and H 2: (a) NN-O +: (b) NN-O + HH; ) + NNO. The calculated results show that the distance between the two molecules are 2.55A and 2.80A, respectively, when they are close to each other in line (b), (c) When colliding with each other, a chemical reaction took place. The activation barrier was found to be 232.56 KJ · mol -1 at the MP ~ 2 / 3-21G level. According to (d), the energy of the system Intermolecular distance decreases and increases, there is no stability point exists.