Exploring preferential solvation, structure and dynamical properties or Rb<SUP>+</SUP> in aqueous ammonia solution using ab initio Quantum Mechanical Charge Field (QMCF)

The QMCF simulationmethod has been performed to investigate the dynamics and solvation structure of Rb+ in
aqueous ammonia. The LANL2DZ-ECP basis set was used for the ion and DZP (Dunning) for ligands, while the
Hartree-Fock (HF) theory was applied to calculate the interaction between molecules. The radial distribution
function (RDF) shows that there was only one solvation shell observed at a distance of 2.6 Å to 4.16 Å, with an
average coordination number of 7 and dominantly bywater ligand. Ion Rb+ prefers to be hydrated than solvated
byammonia. TheMRT of the first solvation shell of 1.5 ps confirms a rapidmobility of ligands. The NBO analysis of
ion-ligand affirms a weak electrostatic interaction and dominantly by the charge donor from the LP orbital of ligands
to the LP* orbital of the ion.