Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

H. Nakai, Y. Yamauchi, A. Nakata, T. Baba, H. Takahashi

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Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

Original languageEnglish
Pages (from-to)4223-4228
Number of pages6
JournalJournal of Chemical Physics
Issue number8
Publication statusPublished - 2003 Aug 22


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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