摘要
用量子化学从头算方法在RHF/6-21G水平上全优化计算了缬氨酸及其热分解中间产物、产物分子的几何构型,得到其总能量和Mulliken集居数等数据。通过对计算结果的分析,提出了缬氨酸的热分解反应机理。
In this paper, the geometries of valine, its thermolytic intermediate and final products are optimized by ab initio method at the RHF/6-21G level. The parameters of total energy and Mulliken population are obtained. Thermolytic mechanism is thus put forward through the analysis of the results of experiment and calculation.
基金
国家自然科学基金(39470008)资助课题.
关键词
缬氨酸
热分解反应
能量
集居数
valine
thermolysis mechanism
ab initio calculation
