Quantum-Chemical Calculation of Modified Silicon-Contained Zeolite Clusters Electronic Structure by Zinc and Calcium Ions
Geometrical and electronic structure of clinoptilolite clusters modified by zinc and calcium cations were calculated by semiempirical quantum-chemical method PM6. The value of formation heat, potentials of ionization, EHOMO and ELUMO energies, cations and oxygen atoms charges, and also binding energy of cations with the cluster were obtained. The redistribution of electronic density on the oxygen atoms of clusters during formation of bonds with zinc and calcium cations was analyzed. The ability of modified clinoptilolite clusters to sorb the hydrogen ions has been estimated.