摘要
用量子化学中的从头算方法, 在MP2/6-311++G(d,p)水平上研究了单重态H_2N=B→HNBH重排反应的机理。结果表明, 该重排反应经过一个三元环过渡态。根据计算结果，初步讨论了该反应的热力学及动力学函数。
The mechanism of the rearrangement reaction of singlet H_2N=B: → HNBH has been studied by using ab initio method of quantum chemistry. The result shows that the transition state of the rearrangement reaction has a three-membered ring structure. On the basis of the results of the ab initio calculation, the thermodynamic and kinetic properties of the rearrangement reaction have been obtained.
