Harno D. Pranowo, Mudasir, Cahyarini Kusumawardani, Sukisman Purtadi
The solvation structure of Co2+ in liquid ammonia was investigated by the Monte Carlo simulation method. The simulation was carried out for a system containing one Co2+ and 215 NH3 molecules with ab initio generated pair and three-body corrected potentials, with the experimental density of pure liquid ammonia at 240 K and 1 atm. of 0.682 g cm-3, corresponding to a periodic cubic of side length 20.86 Å. The results prove the pair potential approximation to fail in predicting correct structural properties of the system. Consideration of the three-body effects reduces the first-shell solvation number of Co2+ in liquid ammonia from 8 to 6. The arrangement of ammonia ligands in the first solvation shell shows a rather distorted octahedron with average Co-N distance of 2.24 Å. © 2005 Elsevier B.V. All rights reserved.
Austrian-Indonesian Center for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta 55281, Indonesia; Department of Chemistry Education, Yogyakarta State University, Yogyakarta, Indonesia
