Charge localization in negative ion dynamics: Effect on caging of Br⁻₂ in Ar_n and (CO₂)_n clusters (original) (raw)

Journal of Chemical Physics, 1989

Abstract

We present results of molecular dynamics calculations of the recombination dynamics of a model system intended to mimic the main features of Br−2 in clusters of argon and CO2. The calculation displays a number of novel features, most notably, a consistent treatment of the asymptotic localization of the ‘‘extra’’ negative charge on one of the bromine atoms at large rBr–Br. We simulate the photoexcitation of Br−2 to the 2Πg state and present a summary of results for the dissociation dynamics and caging behavior of minimum energy structures of Br−2Xn, 5<n<17 where X can be Ar or structureless CO2. The structural control of caging is most pronounced for these minimum energy configurations. We then present results of thermal averaging over an ensemble of trajectories for each cluster. These results are compared with recent experiments on Br−2(CO2)n.

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