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Combining an effective Hamiltonian model of electronic structure with nonadiabatic molecular dynamics simulations, we calculate the recently measured transient photoelectron spectrum of I 2 Ϫ dissociated inside a cluster of argon atoms. We find good agreement between calculated and experimental spectra. The transient spectral shifts reflect the dynamics of both the I 2 Ϫ and argon degrees of freedom, revealing pathways and time scales for dissociation, recombination, and vibrational relaxation.doi:10.1063/1.475793 fatcat:k5xrgtbdybhpbpxz7o2qs5zzvy