摘要
用密度泛函理论（ＤＦＴ）和从头计算（ａｂ ｉｎｉｔｉｏ）方法，在Ｂ３ＬＹＰ／６－３１Ｇ、Ｂ３ＬＹＰ／６－３１１Ｇ和ＭＰ２／６－３１１Ｇ水平上，全优化计算了了二酰亚胺的分子几何构型和电子结构．进行了简正振动频率分析并用校正后的频率计算了２００－６００Ｋ温度范围的标准热力学函数，对计算结果进行了比较和讨论．
Density functional theory(DFT) and ab initio molecular orbital method have been employed to optimize the molecular geometry of succinimide at the B3LYP/6-31G, B3LYP/ 6-311G and MP2/6-311G levels, respectively.Harmonic vibrational analyses have been performed at the B3LYP/6-31G. and B3LYP/6-311G levels. The standard thermodynamic properties at various temperatures have been evaluated using the scaled B3LYP/6-31G and B3LYP/6-311G frequencies. The calculated results are compared with each others and with available experimental data, and are discussed in detail.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1999年第8期688-692,共5页
Acta Physico-Chimica Sinica
关键词
丁二酰亚胺
红外振动频率
热力学
结构
Succinimide, Density functional theory, Ah initio method, Molecular geometry, Infrared spectrum, Thermodynamic property
