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Argon predissociation spectroscopy of the OH-center dot H2O and Cl-center dot H2O complexes in the 1000-1900 cm(-1) region: Intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate

Diken, E.G., Headrick, J.M., Roscioli, J.R., Bopp, J.C., Johnson, M.A., McCoy, A.B., Huang, X.C., Carter, S. and Bowman, J.M. (2005) Argon predissociation spectroscopy of the OH-center dot H2O and Cl-center dot H2O complexes in the 1000-1900 cm(-1) region: Intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate. Journal of Physical Chemistry A, 109 (4). pp. 571-575. ISSN 1089-5639

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To link to this item DOI: 10.1021/jp045612a

Abstract/Summary

We present argon predissociation vibrational spectra of the OH-.H2O and Cl-.H2O complexes in the 1000-1900 cm(-1) energy range, far below the OH stretching region reported in previous studies. This extension allows us to explore the fundamental transitions of the intramolecular bending vibrations associated with the water molecule, as well as that of the shared proton inferred from previous assignments of overtones in the higher energy region. Although the water bending fundamental in the Cl-.H2O spectrum is in very good agreement with expectations, the OH-.H2O spectrum is quite different than anticipated, being dominated by a strong feature at 1090 cm(-1). New full-diniensionality calculations of the OH-.H2O vibrational level structure using diffusion Monte Carlo and the VSCF/CI methods indicate this band arises from excitation of the shared proton.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11197
Uncontrolled Keywords:AB-INITIO CALCULATION, ION-WATER CLUSTERS, INFRARED-SPECTROSCOPY, VIBRATIONAL ENERGIES, HYDROGEN-BONDS, EXCITED-STATE, MONTE-CARLO, GAS-PHASE, OH, SOLVATION

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