Ab initio theoretical calculations of the electronic excitation energies of small water clusters

Hiroto Tachikawa, Akihiro Yabushita, Masahiro Kawasaki

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8 Citations (Scopus)

Abstract

A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H2O)n (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H2O)n, 1B 11A1, are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

Original languageEnglish
Pages (from-to)20745-20749
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number46
DOIs
Publication statusPublished - Dec 14 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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