硝酸酯几何构型、生成热和电子结构的PM3研究

PM3 Study on Geometries, Heats of Formation and Electronic Structures for Nitric Esters

用ＰＭ３ＳＣＦ－ＭＯ方法，通过能量梯度全优化计算，得到３９个硝酸酯化合物的分子几何构型、生成热和电子结构。与实验结果和ＡＭ１计算结果进行了比较和评估。

Geometries, heats of formation and electronic structures of 39 nitric esters were obtained from energy gradient completed optimization by using PM3 SCF-MO method. The calculated results were compared with experimental values and AM1 results. Estimation about the calculated results was given.