A 1 fs spin-flip in a chemical reaction: Photodissociation of HF in solid Ar

Citation:

Cohen, A. ; Gerber, R. B. A 1 fs spin-flip in a chemical reaction: Photodissociation of HF in solid Ar. CHEMICAL PHYSICS LETTERS 2007, 441, 48-52.

Date Published:

JUN 13

Abstract:

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.