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。
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.
出处
《含能材料》
EI
CAS
CSCD
1999年第3期110-114,共5页
Chinese Journal of Energetic Materials
基金
自然科学基金
关键词
HNIW
AM1
红外光谱
含能材料
分子构型
AM1
energetic material
hexanitrohexaazaisowurtzitane (HNIW)
IR spectra
