量子化学计算及其衍生物的环氧化结果支持这一结论。
The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
在量子化学计算基础上，进一步对其键级、键长等结构参数进行了分析。
On the basis of quantum chemical calculation, the bond order, length and other structure parameters are further analyzed.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
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