title: Motion of Br2 molecules in clathrate cages. A computational study of the dynamic effects on its spectroscopic behavior.
abstract: This work looks into the spectroscopic behavior of bromine molecules trapped in clathrate cages combining different methodologies. We developed a semiempirical quantum mechanical model to incorporate through molecular dynamics trajectories, the effect movement of bromine molecules in clathrate cages has on its absorption spectra. A simple electrostatic model simulating the cage environment around bromine predicts a blue shift in the spectra, in good agreement with the experimental evidence.
authors.affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos Av. Universidad 1001, Cuernavaca 62209, Morelos, México.
authors.forename: M I
authors.initials: MI
authors.lastname: Bernal-Uruchurtu
authors.forename: Kenneth C
authors.initials: KC
authors.lastname: Janda
authors.forename: R
authors.initials: R
authors.lastname: Hernández-Lamoneda