Hybrid Forces Molecular Dynamics on the Lability, Dynamics and ``Structure Breaking Effect'' of Cs<SUP>+</SUP> in Liquid Ammonia

The lability, dynamics of the first solvation shell, and structure breaking effect properties of Cs+ in liquid ammonia have been evaluated using Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) simulation. The system was conducted in a simulation box containing 593 ammonia molecules with a density of 0.690 g/cm(3). The Hartree-Fock level of theory was employed to calculate the interaction of the particles in the QM region using LANL2DZ-ECP and DZP (Dunning) basis set for ion and ligands, respectively. The two solvation regions were observed, and the non-single coordination number confirmed a labile solvation structure. The first solvation shell predominantly by [Cs(NH3)(9)](+) and the angular distribution function (ADF) confirmed a distorted capped square antiprism geometry. The mean residence time of 1.57 ps and reverse sustainability of 3.1 are more dynamic than the ``self-solvation'' of ammonia, indicating structure breaking effect by Cs+.