定域分子轨道
Thermolytic mechanism is thus put forward through the analysis of the results of the experiment and calculation such as bond order, localized molecular orbital energy and the variations between total energy and bond distance RC-C, RC-C, RC-O.
通过对计算结果如键级、定域轨道能以及总能量与键长RC-C、RC-C、RC-O变化关系的分析,提出了亮氨酸热分解反应的机理。
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