硝酸丙酯结构、振动频率和热力学性质的密度泛函理论研究

用密度泛函理论(DFT)研究硝酸丙酯化合物的分子结构、振动光谱和热力学等基本性质.取BLYP、B3LYP方法和6-31G*、6-31G**、6-311G*、6-311G**基组,对硝酸丙酯分子的几何构型进行全优化计算并分析其电子结构性质.和考虑了二级相关能校正的MP2/6-311G*计算结果比较表明,B3LYP/6-31G*是研究许多较大体系化合物卓有成效和颇有前途的方法.在B3LYP/6-31G*的水平上对优化后的结构进行了正则振动频率分析,用因子0.95校正后的振动光谱和实验结果比较,符合较好.进一步

Density functional methods studies on geometry, vibrational frequencies and thermodynamic properties of propyl nitrate

The geometry of propyl nitrate is fully optimized using BLYP, B3LYP methods of density functional theory(DFT) and standard 6-31G ?6-31G ?6-311G ?6-311G  basis sets. The characteristics of geometric structure and electronic structure are calculated and discussed. Compared with the result obtained at the MP2/6-311G * level, B3lYP/6-31G  is an effective and promising method to study many compunds of medium or large size. Normal-mode vibrational analyse has also been performed on the optimized geometry at the B3LYP/6-31G  level. The scaled infrared frequencies using the factor 0.95 are in good agreement with the experimental results, and the standard thermodynamic function values under various temperature have also been derived.