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

Hiroto Tachikawa, Akihiro Yabushita, Masahiro Kawasaki

Research output: Contribution to journalArticle

7 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

Fingerprint

Excitation energy
Water
electronics
zero point energy
water
excitation
energy
Dimers
dimers
Photodissociation
vibration
Ice
photodissociation
Molecular dynamics
Absorption spectra
flexibility
ice
monomers
Monomers
inclusions

All Science Journal Classification (ASJC) codes

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

Cite this

Ab initio theoretical calculations of the electronic excitation energies of small water clusters. / Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 46, 14.12.2011, p. 20745-20749.

Research output: Contribution to journalArticle

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