Abstract
Abstract 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/cm3. 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+.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
