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本文利用改进的Huckel分子轨道方法计算了烯丙基等分子的π电子能级、π分子轨道及π键级。由所得的键级值推得了相应的键长。结果与从经验公式计算得的理论健长几乎是一致的。
In this paper, we have calculated the π electron energy level, the π molecular orbital and the π bond order of allylic molecules by using the improved Huckel molecular orbital method. The resulting bond-level value deduces the corresponding bond length. The results are almost in accordance with the theoretical growth calculated from empirical formulas.