摘要
用B3LYP密度泛函方法在6-311G**基组水平上计算了单元、二元羟甲基间苯二酚的分子体积和振动频率,通过理论计算与实验结果的比较,探讨了间苯二酚-甲醛气凝胶形成的微观机理,具体分析了各振动模式的归属和同位素取代对振动频率的影响.
On the basis of B3LYP density functional theory method and 6-311G^＊＊ basis set, the molecular volume and vibration frequency of single/dualistic-methyol resorcinol were calculated. The microcosmic up-growth mechanism of resoreinol-formaldehyde aerogels was discussed by contrasting calculated results with experiment results. At the same time, the modes of vibrational frequencies were idiographic discussed, and the effects of isotope substitute on vibrational frequency were studied.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第2期103-108,共6页
Journal of Molecular Science
基金
中国工程物理研究院计算机应用研究所专项工程资助项目(08-0701)
关键词
羟甲基间苯二酚
体积
振动频率
同位素取代
methyol resoreinol
volume
vibrational frequency
isotope substitute
