Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n+, n = 5-8

En Ping Lu, Piin Ruey Pan, Ying Cheng Li, Ming Kang Tsai, Jer Lai Kuo

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Structural evolution of ionized water radical cations (H2O)n+, n = 5-8, is studied by ab intio methods. A structure searching method based on the previous understanding of the hydrogen bond (H-bond) network in neutral and protonated water clusters is found to be effective, covering a wide range of structural isomers of (H2O)n+. With these local minima, we can analyze both the size and temperature dependence of the structure of (H2O)n+ and solvation of the OH radical. Agreement between our calculated IR spectra and experimental data in the free OH stretching region confirms that the OH radical preferred to stay on the terminal site of the H-bond network at n = 5 and n = 6. Furthermore, we found that the OH radical began to form H-bonds with water molecules as a H-bond donor at n = 7 and 8. Vibrational signatures of fully solvated OH were found to be located at 3200-3400 cm-1 coinciding with the additional peaks found in previous experimental data obtained by Mizuse and Fujii.

Original languageEnglish
Pages (from-to)18888-18895
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number35
DOIs
Publication statusPublished - 2014 Aug 13

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Solvation
solvation
Cations
Hydrogen
Hydrogen bonds
cations
Water
hydrogen bonds
water
Isomers
Stretching
guy wires
Molecules
Temperature
coverings
isomers
signatures
temperature dependence
molecules

ASJC Scopus subject areas

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

Cite this

Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n+, n = 5-8. / Lu, En Ping; Pan, Piin Ruey; Li, Ying Cheng; Tsai, Ming Kang; Kuo, Jer Lai.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 35, 13.08.2014, p. 18888-18895.

Research output: Contribution to journalArticle

Lu, En Ping ; Pan, Piin Ruey ; Li, Ying Cheng ; Tsai, Ming Kang ; Kuo, Jer Lai. / Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n+, n = 5-8. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 35. pp. 18888-18895.
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AU - Kuo, Jer Lai

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