分子最高占据轨道(highest occupied molecular orbital,HOMO)和最低空轨道(lowest unoccupied molecular orbital,LUMO)的不对称分布会导致正向偏压和反向偏压的电流不对称,使得分子器件可能表现出二极管效应。
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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.
结果表明，在所有量子化学多数中，只有最低空轨道能量（ELUMO）与最低抑菌浓度（MIC）值的相关度相对较高。
Correlation analysis results were shown that correlation coefficient between MIC and ELUMO was relatively high among quantum chemistry parameters of antimicrobials.
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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