ABSTRACT
Structural properties of Iridium(lII) hydration have been studied based on an ab initio Quantum Mechanical
Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevantregion was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir+ ion and water, respectively. The average distance
of Ir-O in the first hydration shell is 2.03 A. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir+ ion hydration in the first hydration shell has octahedral structure.
Keywords: ab initio, hydration structure, Iridium(III), MD simulations, QMCF stud
