3-BODY EFFECTS IN CALCIUM(II)-AMMONIA SOLUTIONS - MOLECULAR-DYNAMICS SIMULATIONS

Molecular dynamics simulations have been performed with and without th ree-body corrections at an average temperature of 240 K using a flexib le ammonia model. The system consists of one calcium ion and 215 ammon ia molecules. The calcium(II)-ammonia interactions were newly develope d, based on nb initio calculations with a basis set of double zeta qua lity. The role of three-body interactions on the structural and dynami cal properties of the solution has been investigated. The presence of three-body corrections leads to the reduction of the first shell coord ination number of Ca(II) in liquid ammonia from 9 to 8, the increase o f the size of the solvation shell by 0.33 Angstrom and the disappearan ce of the second solvation shell.