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Resolving the optical spectrum of water: coordination and electrostatic effects.

Authors
  • Hermann, A
  • Schmidt, W G
  • Schwerdtfeger, P
Type
Published Article
Journal
Physical review letters
Publication Date
May 23, 2008
Volume
100
Issue
20
Pages
207403–207403
Identifiers
PMID: 18518578
Source
Medline
License
Unknown

Abstract

The optical absorption of small water clusters, water chains, liquid water, and crystalline ice is analyzed computationally. We identify two competing mechanisms determining the onset of the optical absorption: Electronic transitions involving surface molecules of finite clusters or chains cause a redshift upon molecular aggregation compared to monomers. On the other hand, a strong blueshift is caused by the electrostatic environment experienced by water monomers embedded in a hydrate shell. Concerning the recent dispute over the structure of the liquid, the present results support the conventional fourfold coordinated water, as obtained from ab initio molecular-dynamics simulations.

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