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采用量子化学从头算起方法中的RHF(Hartree-Fock-Roothaan)方法,利用中等大小的基组6-31G(d,p),计算了红柱石晶体中各离子的电荷分布以及阴离子捕收剂十二烷基磺酸钠和阳离子捕收剂十二胺与红柱石相互作用的键级和吸附热。根据量子化学计算结果分析了红柱石与这两种捕收剂的成键机理,认为十二烷基磺酸钠为化学吸附,十二胺为物理吸附,同时预测十二烷基磺酸钠对红柱石的捕收能力大于十二胺,上述捕收能力预测与浮选试验结果相一致。
Using the Hartree-Fock-Roothaan (RHF) method in the ab initio quantum chemistry method, the charge distribution of each ion in the andalusite crystal was calculated by using a medium-sized basis set 6-31G (d, p) Sodium dodecyl sulphate and cation collector Key and heat of adsorption for the interaction of doodecylamine and andalusite. According to the results of quantum chemistry calculation, the bonding mechanism between andalusite and these two kinds of collectors is analyzed. It is considered that sodium dodecyl sulfate is chemically adsorbed, and the dodecylamine is physically adsorbed. Meanwhile, the sodium dodecyl sulfonate Andalusite collection ability is greater than the dodecyl amine, the above prediction of capacity and flotation test results are consistent.