Simulation of a chemical reaction, 2LiH → Li2 + H 2, driven by doubly excitation

Takahiro Sawada, Yoshiyuki Kawazoe, Kaoru Ohno

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


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 languageEnglish
Pages (from-to)609-611
Number of pages3
JournalScience and Technology of Advanced Materials
Issue number5-6
Publication statusPublished - 2004 Sep


  • Excited states
  • First principles
  • Relaxation
  • Time-dependent

ASJC Scopus subject areas

  • Materials Science(all)


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