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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 2O) 6 precursor to the (H 2O) 6 ion. Comparison of the measured spectrum with the calculated harmonic vibrational spectra of various low-energy isomers of (H 2O) 6 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 2O) 6 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 2O) 6 as the precursor of the dominant observed (H 2O) 6- isomer.


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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: 22 Jun 2021 12:55


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