同时得到相应的量子化学参数，如：分子最高占有轨道能、分子最低空轨道能、分子偶极矩和分子体积等，并将这些理化参数与有机污染物的麻醉毒性参数相关联。

Then, all the quantum chemical descriptors including hardness index, softness index, and electronegativity are made to be correlated with the parameters of anesthetic toxicity of organic pollutants.

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最高占有轨道（HOMO）到最低空轨道（LUMO）的跃迁能很小，电子较易进行嵌入和脱出。

While the electron intercalates and deintercalates easily due to the smaller energy that orbit leaps from the HOMO orbit to the LUMO orbit.

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