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V.A. Ermoshin, V. Engel

Molecular Dynamics Simulation of Femtosecond Pump-Probe Experiments on I₂ in Ar Environments

We present the application of classical molecular dynamics methods to the simulation of femtosecond time-resolved experiments. Choosing I₂ in Ar as an example, we consider two cases of laser excitation processes: i) a 496 nm excitation from the ground electronic state to the excited B-state prepares a wave packet within the dissociation continuum. Collisions between dissociating molecules and Ar atoms lead to caging of I₂; ii) a 620 nm pulse creates a coherent superposition of bound vibrational states and the interaction with Ar leads to a dephasing of the wave packet. We calculate pump-probe signals which are in excellent agreement with experiment. The purely classical simulation gives valuable insight into the dynamical processes which are reflected in the time-resolved signals.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 214, 09/2000
Pages: 1265

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