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Infrared photodissociation spectroscopy and density-functional calculations of protonated methanol cluster ions: Solvation structures of an excess proton

J. Chem. Phys. 129, 084304 (2008); doi:10.1063/1.2963499

Published 22 August 2008

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Kensuke Tono,1 Jer-Lai Kuo,2 Masanori Tada,1 Koudai Fukazawa,1 Naoya Fukushima,1 Chiharu Kasai,1 and Koichi Tsukiyama1
1Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan
2School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore
Solvation structures of an excess proton in protonated methanol cluster ions, H+(CH3OH)n (n=5–8), were investigated by photodissociation spectroscopy in the middle infrared region (900–2300  cm–1) and by using density-functional theory. This work indicates that the excess proton is delocalized between two methanol molecules. Spectral features observed in the range 1400–1800  cm–1 are attributed to vibrational modes involving collective motion of the shared proton and the two ligand molecules. At n=6–8, broad spectral features in the region above 1800  cm–1 suggest coexistence of isomers in which the excess proton and a methanol molecule are tightly bound to form an ion core, CH3OH<sub>2</sub><sup>+</sup>. ©2008 American Institute of Physics
History: Received 16 April 2008; accepted 1 July 2008; published 22 August 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/084304/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.80.Gj
    Diffuse molecular spectra; predissociation, photodissociation
  • 33.20.Ea
    Infrared molecular spectra
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.15.es
    Applications of density-functional theory (atoms and molecules)
  • YEAR: 2008

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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