Simulation of a chemical reaction, 2LiH→Li2+H2, driven by doubly excitation |
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Authors: | Takahiro Sawada Yoshiyuki Kawazoe |
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Affiliation: | 1. Department of Physics, Graduate School of Engineering, Yokohama, National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501, Japan;2. Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan |
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Abstract: | 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 Schrödinger 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→Li2+H2, 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. |
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Keywords: | First principles Excited states Relaxation Time-dependent |
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