【摘要】 本文用MNDO方法全优化计算了天冬氨酸及其热解的中间产物和产物分子的几何构型.通过对计算结果如键长、键级、双原子作用能以及总能量与键长R_C-C,R_C-N变化关系的分析,提出了天冬氨酸的热解机理,与实验结果基本相符.但关于中间产物HOOCCH₂（?）=O的热解,我们认为很可能是先失去CO₂而不是CO.更多还原

【Abstract】 The molecular geometries of asparaginic acid, intermediates and the end products wereoptimized by MNDO method. It has been found that the breaking bond C -COOH in+ NH3asparaginic acid was primary at the first. Then C-N bond was breaked. The end product of the decomposition is acrylonitrile. The results are agreement with the experiment well. There is a probability of breaking C-N bond when asparaginic acid is heated to the dissociatedtemperature and the intermediate product of the decomposition is CHOOCCH2CHCO]. At next step, this intermediate product will lose CO2.更多还原