Simulation of a chemical reaction, 2LiH ->+Li-2+H-2, driven by doubly excitation

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A direct computer simulation of reaction dynamics at the electronic excited states is not easy to perform, because nonadiabatic equations must be solved as a function of time. Here we present a simple simulation to integrate directly the time-dependent Schrodinger equation within the framework of the time-dependent density functional theory (for electrons) coupled with the Newtonian equation of motion (for nuclei). We find that a chemical reaction, 2LiH --> Li-2 + H-2, takes place by the doubly excitation. Along the reaction, a level crossing occurs automatically between the highest occupied and lowest unoccupied levels. The simulation demonstrates a mechanism for relaxation for the reactions driven by doubly excitation: electronic excited state changes smoothly into the electronic ground state leaving a kinetic energy of the atoms. (C) 2004 Elsevier Ltd. All rights reserved.
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