V. Ju. Buz’ko, G. Ju. Chujko, H. B. Kushhov
ABSTRACT
The results of quantum chemistry modeling of In(III) ion solvation in clusters with compositions (InCl3)n (n = 1–30) performed. Interatomic interaction potential functions were described in semiempirical MNDO/PM3 quantum chemistry approximation. The mean of In-Cl distance in the most energetically stable (InCl3)30 cluster was calculated and was equal to 2.64 ± 0.15 Å. The microstructural characteristics of In(III) ion in model (InCl3)30 cluster at 850 and 870 К were studied by means molecular dynamic simulation in NVT-approximation with MNDO/PM3 interatomic interaction potential.
The results shows that InCl3 melts has net-shaped structure with dominated complex anion-type [InCl6]3– species of disported octahedral polyhedron. The results of molecular dynamic simulation are evidence that in conditions of (InCl3)30 melting the decreasing of In(III) ion coordination number from 5.98 to 5.92 was observed because formation of tightly packaged complex anion [InCl5]2– species.
KEY WORDS
indium trichloride, solvation, coordination number, quantum chemistry modeling, molecular dynamic simulation.