QUANTUM CHEMICAL MODELING OF ADSORPTION PROCESS AT FLOTATION ON THE CLUSTER OF SPHALERITE AND WURTZITE
Keywords:
cluster, sulphide, minerals, sphalerite, wurtzite, Density Functional Theory molecular modelingAbstract
A quantum-chemical calculation of the behavior of molecule on the surface of sphalerite and wurtzite is carried out using the views of Density Functional Theory (DFT). Energy minima are determined from the geometric coordinates of the molecule corresponding to the ground and metastable states, clusters of sulfide minerals of sphalerite and wurtzite are constructed. An orbital analysis of the studying system has been carried out, and the orbitals have been restructured during the interaction of this system.
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