Date Published:
JUN 13Abstract:
The photodissociation of HF in solid argon is studied by nonadiabatic molecular dynamics simulations, using Tully's `surface hopping' method. The model includes 12 electronic states, described by DIM method. An extremely fast `spin-flip' transition is found corresponding to a population buildup in the (3)Pi state, already within about 1 fs after a vertical Frank-Condon excitation into the (1)Pi state. The effect is particularly striking in view of the relatively weak spin-orbit coupling in HE. The mechanism of this exceptionally fast spin-flip is discussed and a physical interpretation is provided. Comparison is made to the slower spin-flip computed previously for F-2/Ar, and found both theoretically and experimentally for ClF/Ar. (C) 2007 Elsevier B.V. All rights reserved.