eprintid: 18067
rev_number: 22
userid: 1419
dir: disk0/00/01/80/67
datestamp: 2013-04-08 17:22:51
lastmod: 2021-06-12 22:55:29
status_changed: 2013-04-08 17:22:51
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Myshakin, EM
creators_name: Diri, K
creators_name: Jordan, KD
creators_email:
creators_email:
creators_email: jordan@pitt.edu
creators_id:
creators_id:
creators_id: JORDAN
title: Theoretical investigation of the neutral precursor of (H 2O) 6-
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: 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.
date: 2004-08-12
date_type: published
publication: Journal of Physical Chemistry A
volume: 108
number: 32
pagerange: 6758 - 6762
refereed: TRUE
issn: 1089-5639
id_number: 10.1021/jp048726v
citation: Myshakin, EM and Diri, K and Jordan, KD (2004) Theoretical investigation of the neutral precursor of (H 2O) 6-. Journal of Physical Chemistry A, 108 (32). 6758 - 6762. ISSN 1089-5639
document_url: http://d-scholarship-dev.library.pitt.edu/18067/1/licence.txt