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Theoretical investigation of the neutral precursor of (H <inf>2</inf>O) <inf>6</inf><sup>-</sup>

Myshakin, EM and Diri, K and Jordan, KD (2004) Theoretical investigation of the neutral precursor of (H <inf>2</inf>O) <inf>6</inf><sup>-</sup>. Journal of Physical Chemistry A, 108 (32). 6758 - 6762. ISSN 1089-5639

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In a recent ingenious experiment Diken et al. (Diken, E. G.; Robertson, W. H.; Johnson, M. A. J. Phys. Chem. A 2004, 108, 64) obtained the vibrational spectrum in the OH stretch region of the neutral (H O) precursor to the (H O) ion. Comparison of the measured spectrum with the calculated harmonic vibrational spectra of various low-energy isomers of (H O) led these authors to conclude that the observed spectrum is due to the book isomer, although agreement between theory and experiment is only qualitative. In the present study a hybrid MP2/QCISD method is used to overcome a shortcoming of earlier theoretical calculations of the harmonic spectra of low-energy (H O) isomers, and the coupling of the fundamentals with overtones and combination states is accounted for by means of a cubic force-field approximation. The results of these calculations provide further support for the assignment of the book form of (H O) as the precursor of the dominant observed (H O) isomer. 2 6 2 6 2 6 2 6 2 6 2 6 -


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Myshakin, EM
Diri, K
Jordan, KDjordan@pitt.eduJORDAN
Date: 12 August 2004
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 108
Number: 32
Page Range: 6758 - 6762
DOI or Unique Handle: 10.1021/jp048726v
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 08 Apr 2013 17:22
Last Modified: 30 Mar 2021 12:55


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