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中文摘要：
采用理论计算方法解释了氨逐级解离能降低的现象.计算结果表明,随着N与H原子结合数目的减少,键解离能降低、键长增长;随着N与H原子结合数目的增多,N的2s电子跃迁到N的2p轨道上的几率增大,减小了屏蔽作用;更多电子从H的1s轨道迁移到N的2p轨道,增大了N和H之间的静电作用;单电子或孤对电子与N-H键夹角的增大减小了排斥作用.这3个因素造成NH3的逐级键解离能有降低的趋势.
英文摘要：
The theoretical calculation method was employed to interpret the stepwise decrea- sing of bond dissociation energies of NHa. The calculated results showed a decrease of the bond dissociation energies and an increase of the bond lengths with the decreasing number of binding hydrogen atoms. With the increasing number of binding hydrogen atoms to nitrogen atom, the increasing promotion of 2s electrons （N） to 2p orbitals （N） gives rise to less screening effect, the more electron transfer of ls electrons （H） to 2p orbital （N） increases electrostatic interaction between nitrogen atom and hydrogen atoms, and the enlargement of the angle between unpaired e- lectron （p orbitals） or lone pair electrons with N-H bond decreases repulsion. The three factors cause stepwise decrease of bond dissociation energies of NH3.
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