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.
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.
应用推荐