【摘要】 本文用半经验 Ａ Ｍ１ 方法优化了六硝基六氮杂异伍兹烷（ Ｈ Ｎ Ｉ Ｗ） 的几何构型，进行了振动频率计算与分析。针对－ Ｎ Ｏ２ 强吸收频率的归属进行了讨论，并与实验测得的红外光谱作了比较。由集居数分析讨论了分子结构的稳定性，用自然键轨道方法和键级判定法分析了 Ｎ－ Ｎ Ｏ２ 的成键特征。更多还原

【Abstract】 The semi empirical AM1 method is used to optimize the geometry of hexanitrohexaazaisowurtzitane (HNIW),compute and analyze the vibration frequency. Furthermore a discussion of the strong absorption characteristic peaks of -NO 2 is presented as well as its comparison with the experimental IR spectra. According to the population and analysis the molecular structural stability is discussed. The bond shaping characteristics of N-NO 2 are analyzed by the NBO and BO methods.更多还原