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Interionic potential for α -RbAg 4 I 5 -system at room temperature by molecular dynamics

2019; Taylor & Francis; Volume: 45; Issue: 9 Linguagem: Inglês

10.1080/08927022.2019.1581938

1029-0435

Juan Carlos Burbano, J.E. Diosa, D. Peña Lara,

Advanced Chemical Physics Studies

A rigid-ion empirical pairwise potential for RbAg4I5 including Coulomb (long range), Born–Mayer (short range), charge–dipole and dipole–quadrupole (Van der Waals) interactions, has been tested by molecular dynamics simulation with a statistical ensemble where the number of particle, volume, and total energy are constant, non-pressure (P = 0), and P4132 as space group were used. Structural (radial, pair, distribution function) and dynamical behaviour (mean square function) of rubidium, iodines, and silvers were evaluated and compared to experimental data reported at room temperature. The potential parameters were taken from different works.