Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO 1(π*←n) excitation

Y. Kawashima, M. Dupuis, K. Hirao

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Abstract

Monte Carlo microsolvation simulations were carried out for excited states using a mixed Hamiltonian model with polarizable and vibrating waters. The shift of the vertical excitation energies and the dipole moments, resulting from the microsolvation was also calculated. It was observed that the ground state shift of the dipole moment was larger than that of the excited state.

Original languageEnglish
Pages (from-to)248-257
Number of pages10
JournalJournal of Chemical Physics
Volume117
Issue number1
DOIs
Publication statusPublished - Jul 1 2002

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ASJC Scopus subject areas

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

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