title: CCl(4) dissociation on the ice I(h) surface: an excess electron mediated process.
abstract: Dissociation of chlorofluorocarbons in the atmosphere is a heterogeneous process that takes place mainly on the surface of ice particles. Recently an enhancement of the dissociation rate due to excess electrons has been shown theoretically and correspondingly measured experimentally. Our density functional theory calculations show that CCl(4) dissociates due to an excess electron with an energy gain of 0.8 eV on the ice surface as opposed to in the gas phase. Through the use of ab initio molecular dynamics, an atomistic pathway for this dissociation has been elucidated, this pathway shows the capture of Cl(-) by the ice surface through a partial solvation mechanism, in agreement with recent experimental findings.
authors.affiliation: Abdus Salam International Center for Theoretical Physics, Strada Costiera, 34014 Trieste, Italy.
authors.forename: Somesh Kr
authors.initials: SK
authors.lastname: Bhattacharya
authors.forename: James M
authors.initials: JM
authors.lastname: Finn
authors.forename: Vinh P
authors.initials: VP
authors.lastname: Diep
authors.forename: Francesca
authors.initials: F
authors.lastname: Baletto
authors.forename: Sandro
authors.initials: S
authors.lastname: Scandolo