Exploring structure and dynamics of solvated Ca(II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation

Abstract

Structure and dynamics of solvated Ca2+ in liquid ammonia have been investigated using the quantum mechanical charge field molecular dynamics simulation approach, including the ion and its entire first plus second solvation shells in the QM zone. The Ca2+-ammonia interactions were calculated using ab initio HF calculations with Def2-SVP and DZP for Ca2+ and ammonia, respectively. A labile first shell structure at 2.63Å was observed with the dominant coordination numbers being 7 and 8. A number of exchange processes of ammonia ligands occurred throughout the simulation with a first shell mean ligand residence time of12.9ps.