Journal of the Brazilian Chemical Society Campinas

Abstract

This paper presents two dimension classical trajectory calculations for the scattering of an I2 molecule in the liquid polymeric surfaces of perfluorinatedpolyether (PFPE), polydimethyl-siloxane (PDMS) and squalane. The potential function describing the interaction of the gas molecule with the liquid surface is formulated as a modified LEPS potential. Each diatomic I 2 molecule and the I-surface potential are represented as a Morse function, with parameters adjusted from experimental data of scattering experiments. The surface was modeled as a typical effective mass with two harmonic vibrational degrees of freedom. This dynamics of the scattering process is in good agreement with experimental dynamical data. The experimentally observed inelastic scattering (IS) and the trapping and desorption (TD) processes were characterized and the determined I 2 vibrational temperatures showed good agreement with experimental values.