(1. 中南大學(xué) 資源加工與生物工程學(xué)院，長沙 410083；
2. 銅陵有色金屬(集團(tuán))控股有限公司，銅陵 244031)
摘 要: 利用量子化學(xué)軟件GW03和FUJISTU CAChe計算黃原酸甲酸酯類、乙氧羰基硫氨酯類黃銅礦捕收劑的前線軌道的性質(zhì)—HOMO能量、HOMO形狀以及藥劑組成原子的HOMO密度，并結(jié)合這兩類藥劑的浮選結(jié)果研究這些量化參數(shù)與藥劑選擇性之間的聯(lián)系，探討這些參數(shù)作為選擇黃銅礦捕收劑判據(jù)的可行性。結(jié)果表明：對于同種類型的捕收劑，其選擇性與HOMO能量呈線性關(guān)系，依據(jù)HOMO能量能較準(zhǔn)確地預(yù)測這兩種捕收劑的選擇性能；對于不同種類的捕收劑，通過對HOMO形狀以及組成原子的HOMO密度的討論可知，乙氧羰基硫氨酯類捕收劑的選擇性能要比黃原酸甲酸酯類捕收劑的強(qiáng)。因此，這3項參數(shù)綜合起來可以評價黃銅礦捕收劑的選擇性能。
關(guān)鍵字: HOMO；浮選捕收劑；黃原酸甲酸酯；乙氧羰基硫氨酯；黃銅礦
（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
