Suwardi, Harno Dwi Pranowo, Ria Armunanto
The structure and dynamics of Hf4+ ion in liquid ammonia have been investigated by an ab initio quantum mechanics molecular mechanics (QM/MM) molecular dynamics simulation. The structural data was obtained in terms of radial distribution, coordination number and angular distribution, and then the dynamics in mean ligand residence time. The Hf4+ ion is coordinated by five ammonia molecules in the first solvation shell showing a distorted square pyramidal structure with an average Hf4+-N distance of 2.38 Å. No ammonia ligand was observed for exchange processes between the first and second shells. © 2015 Elsevier B.V.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Indonesia; Department of Chemistry Education, Faculty of Mathematics and Natural Sciences, Yogyakarta State University, Yogyakarta, Indonesia
