<> "The repository administrator has not yet configured an RDF license."^^ . <> . . . "Theoretical investigation of the neutral precursor of (H 2O) 6^-"^^ . "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."^^ . "2004-08-12" . . "108" . "32" . . "Journal of Physical Chemistry A"^^ . . . "10895639" . . . . . . . . . . . . . "EM"^^ . "Myshakin"^^ . "EM Myshakin"^^ . . "K"^^ . "Diri"^^ . "K Diri"^^ . . "KD"^^ . "Jordan"^^ . "KD Jordan"^^ . . . . . . "Theoretical investigation of the neutral precursor of (H 2O) 6^- (Plain Text)"^^ . . . "licence.txt"^^ . . . "Theoretical investigation of the neutral precursor of (H 2O) 6^- (Other)"^^ . . . . . . "indexcodes.txt"^^ . . "HTML Summary of #18067 \n\nTheoretical investigation of the neutral precursor of (H <inf>2</inf>O) <inf>6</inf>^-\n\n" . "text/html" . .