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A representative nonreactive trajectory
When the Li...FH van der Waals complex is photoexcited, a metastable excited-state complex (exciplex) is formed. This simulation models the resulting photodissociation dynamics of Li...FH using the trajectory surface hopping method. After several vibrations in the excited state (shown as a red surface), the nuclear motion induces a nonradiative change in the electronic state of the system, i.e., the system hops to the ground state surface (shown as a blue surface). The ground-state motion is interrupted by several frustrated surface hops. The system is reflected back into the interaction region and proceeds nonreactively to form Li + HF. Note: The potential energy surfaces are shown for a bond angle of 122o. The bond angle was not constrained during the simulation. View a reactive LiFH trajectory Back to the introductory page Visit the Truhlar Group web page |
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