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.
Original language | English |
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Pages (from-to) | 609-611 |
Number of pages | 3 |
Journal | Science and Technology of Advanced Materials |
Volume | 5 |
Issue number | 5-6 |
DOIs | |
Publication status | Published - 2004 Sep |
Keywords
- Excited states
- First principles
- Relaxation
- Time-dependent
ASJC Scopus subject areas
- Materials Science(all)