本文通过对原子电荷密度的计算，解释了复黄原酸作为金属捕收剂的作用机理。
The floatation mechanism of dixanthogen used as a metal collector is explained by the results of charge density calculation of the atoms in its molecule.
根据分子轨道理论，煤中低分子化合物的氧化自燃反应发生在电荷密度较大的原子部位，计算得到了煤有机质中低分子化合物发生氧化自燃反应的活性点。
According to the molecule orbital theory, the oxidation spontaneous combustion reaction of the low molecular compound in coal takes place at the atoms which charge density is thick.
用改进的PPP-CI方法计算染料分子的跃迁能和电荷密度，结果表明，茚苯胺染料的光退色速率与染料分子中某些原子上的电荷密度有关，单重态氧可能在光退色过程中起着重要作用。
The transition energies and charge densities of dye molecules are calculated by modify PPP-CI method. The results show that the photofading rates are closely related to the charge densities ons…
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