Ultrafast reaction dynamics in cluster ions: Simulation of the transient photoelectron spectrum of I2−Arn photodissociation

J. Faeder, R. Parson
1998 Journal of Chemical Physics  
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