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Issue 9, 2004
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A potential energy surface and a trajectory study of photodynamics and strong-field alignment of ClF molecule in rare gas (Ar,Kr) solids

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Abstract

Molecular alignment by a strong nonresonant laser pulse and a subsequent ultrafast pump–probe experiment are investigated by classical molecular dynamics simulations. A tendency to molecular alignment in the solid host in the presence of an intense ultrashort laser field is examined by simulating the external force due to the polarizability - field interaction. The ground state rotational potential of the ClF molecule is evaluated as the key determining factor along with the dynamics. The pump–probe scheme consists of time-delayed excitations X 1Σ+0 → (B 3Π0 or 1Π1) → ionic states of ClF molecule in Ar or Kr crystals. We show the yields of dissociating ClF trajectories and discuss the fate of cage-exiting F atoms as a competing event to geminate recombination. Emphasis is put on the recombining trajectories. We extract the round-trip times and reorientations for the excited state “wave-packet” motion as important parameters for the analysis of the experimental photodynamics, and show the surrounding lattice response to the collisions.

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Submitted
24 Nov 2003
Accepted
24 Feb 2004
First published
31 Mar 2004

Phys. Chem. Chem. Phys., 2004,6, 2185-2197
Article type
Paper

A potential energy surface and a trajectory study of photodynamics and strong-field alignment of ClF molecule in rare gas (Ar,Kr) solids

T. Kiljunen, M. Bargheer, M. Gühr and N. Schwentner, Phys. Chem. Chem. Phys., 2004, 6, 2185
DOI: 10.1039/B315149B

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