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, Michel Dupuis, K. Hirao

Research output: Contribution to journalArticle

32 Citations (Scopus)

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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Hamiltonians
Dipole moment
Excited states
Water
Excitation energy
dipole moments
Ground state
water
excitation
simulation
shift
ground state
Monte Carlo simulation
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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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.",
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