直线型N_2O分子的最稳定构象为N-N-O结构,而非N-O-N结构。为了解释N-N-O这一特殊结构的合理性和稳定性,本文利用分子点群的方法,构建了直线型N_2O的σ和π分子轨道:并依据分子轨道的电子划分规则得出直线型N_2O分子中两端位置电子分布多于中间位置。由于O的电负性大于N,所以O原子会优先占据分布较多电子的两端位置,因此,N-N-0结构比N-O-N结构更为合理。 The most stable conformations of linear N 2 O molecules are N-N-O structures rather than N-O-N structures. In order to explain the rationality and stability of this particular structure of NNO, we construct the σ and π molecular orbitals of linear N 2 O by using the molecular point group method. And according to the electronic partition rules of molecular orbitals, End position electron distribution more than the middle position. Because O’s electronegativity is greater than N, O atoms preferentially occupy the positions of the two ends where more electrons are distributed. Therefore, N-N-0 structure is more reasonable than N-O-N structure.