(1. 中南大学 资源加工与生物工程学院，长沙 410083；
2. 铜陵有色金属(集团)控股有限公司，铜陵 244031)
摘 要: 利用量子化学软件GW03和FUJISTU CAChe计算黄原酸甲酸酯类、乙氧羰基硫氨酯类黄铜矿捕收剂的前线轨道的性质—HOMO能量、HOMO形状以及药剂组成原子的HOMO密度，并结合这两类药剂的浮选结果研究这些量化参数与药剂选择性之间的联系，探讨这些参数作为选择黄铜矿捕收剂判据的可行性。结果表明：对于同种类型的捕收剂，其选择性与HOMO能量呈线性关系，依据HOMO能量能较准确地预测这两种捕收剂的选择性能；对于不同种类的捕收剂，通过对HOMO形状以及组成原子的HOMO密度的讨论可知，乙氧羰基硫氨酯类捕收剂的选择性能要比黄原酸甲酸酯类捕收剂的强。因此，这3项参数综合起来可以评价黄铜矿捕收剂的选择性能。
关键字: HOMO；浮选捕收剂；黄原酸甲酸酯；乙氧羰基硫氨酯；黄铜矿
（1. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China;
2. Tongling Nonferrous Metals Group Holdings Co.Ltd, Tongling 244031, China）
Abstract:Properties of frontier orbital of xanthogen formates and ethoxycarbonyl thionocarbamates, including HOMO energy, shape of HOMO and atomic HOMO density, were calculated with quantum chemistry programs GW03 and FUJISTU CAChe. According to the results, the relationship between selectivity of such two kinds of collectors and their quantum chemical indices was investigated to discuss the feasibility of applying them in screening chalcopyrite collectors. The results show that for collectors of the same kind, their selectivity is in linear relationship with HOMO energy and can be predicted well. For collectors of different kinds, it can be concluded from shape of HOMO and atomic HOMO density that the selectivity of ethoxycarbonyl thionocarbamates is better than the one of xanthogen formates. Therefore, the three indices together can be used to evaluate the selectivity of chalcopyrite collectors.
Key words: HOMO; flotation collectors; xanthogen formats; ethoxycarbonyl thionocarbamates; chalcopyrite
