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Summary: Volume 158,number 3,4 CHEMICAL PHYSICS LETTERS YJune 1989
ION MIGRATION FOLLOWING CHARGE TRANSFER REACTIONS IN RARE-GAS SOLIDS:
THE ROLE OF HOLE HOPPING
R.B. GERBER, R. ALIMI
Department af'Physlca1 Chemistry and The Fritz Haber Research Centerfor Molecular Dynamrcs,
The Hebrew University ofJerusalem. Jerusalem 91904, Israel
and
V.A. APKARIAN
Chemistry Department, University of California, Irvine, CA 92717, USA
Received 5 January 1989; in final form 21 March 1989
Recent experiments have shown that photoinduced charge transfer processes in rare-gas solids, such as Xe+C& +2hv+
Xe+Cl- +Cl result in highly efficient separation uf the halogen aturns, even at very low temperatures (T<20 K). In this study a
mechanism for this is proposed in which hopping of the hole charge among the Xe atoms induces migration of the Cl- by a
Coulomb pulhng effect. Simulations combining a stochastic description of hole hopping with classical trajectory (molecular dy-
namics) calculations of atomic mntions yield results in good qualitative accord with the experimental findings. Simulations ig-
noring hole migration hut otherwise employing realistic potentials fail to reproduce the separation ofhalogen atoms.
1. Introduction
The study of photochemical processes in rare-gas
solids is motivated in part by the fact that these sys-
tems act as solvents that are in many cases either in-
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