Issue 46, 2011

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

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, 1B11A1, 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.

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

Article information

Article type
Paper
Submitted
07 Mar 2011
Accepted
20 Sep 2011
First published
17 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 20745-20749

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

H. Tachikawa, A. Yabushita and M. Kawasaki, Phys. Chem. Chem. Phys., 2011, 13, 20745 DOI: 10.1039/C1CP20649D

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