eprintid: 16165
rev_number: 26
userid: 1291
dir: disk0/00/01/61/65
datestamp: 2012-11-12 14:56:01
lastmod: 2021-06-12 22:55:16
status_changed: 2012-11-12 14:56:01
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Douberly, GE
creators_name: Walters, RS
creators_name: Cui, J
creators_name: Jordan, KD
creators_name: Duncan, MA
creators_email:
creators_email:
creators_email:
creators_email: jordan@pitt.edu
creators_email:
creators_id:
creators_id:
creators_id:
creators_id: JORDAN
creators_id:
title: Infrared spectroscopy of small protonated water clusters, H +(H2O)n (n = 2-5): Isomers, argon tagging, and deuteration
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: Infrared photodissociation spectroscopy is reported for mass-selected H+(H2O)n complexes and their deuterated analogues with and without argon "tagging." H+(H 2O)nArm and D+(D2O) nArm complexes are studied in the O-H (O-D) stretching region for clusters in the small size range (n = 2-5). Upon infrared excitation, these clusters fragment by the loss of either argon atoms or one or more intact water molecules. Their excitation spectra show distinct bands in the region of the symmetric and asymmetric stretches of water and in the hydrogen bonding region. Experimental studies are complemented by computational work that explores the isomeric structures, their energetics and vibrational spectra. The addition of an argon atom is essential to obtain photodissociation for the n = 2-3 complexes, and specific inclusion of the argon in calculations is necessary to reproduce the measured spectra. For n = 3-5, spectra are obtained both with and without argon. The added argon atom allows selection of a subset of colder clusters and it increases the photodissociation yield. Although most of these clusters have more than one possible isomeric structure, the spectra measured correspond to a single isomer that is computed to be the most stable. Deuteration in these small cluster sizes leads to expected lowering of frequencies, but the spectra indicate the presence of the same single most-stable isomer for each cluster size. © 2010 American Chemical Society.
date: 2010-04-08
date_type: published
publication: Journal of Physical Chemistry A
volume: 114
number: 13
pagerange: 4570 - 4579
refereed: TRUE
issn: 1089-5639
id_number: 10.1021/jp100778s
pmid: 20232806
mesh_headings: Argon--chemistry
mesh_headings: Binding Sites
mesh_headings: Computational Biology
mesh_headings: Deuterium--chemistry
mesh_headings: Hydrogen Bonding
mesh_headings: Isomerism
mesh_headings: Photochemistry
mesh_headings: Protons
mesh_headings: Spectrophotometry, Infrared
mesh_headings: Thermodynamics
mesh_headings: Water--chemistry
chemical_names: Protons
chemical_names: Argon
chemical_names: Water
chemical_names: Deuterium
citation: Douberly, GE and Walters, RS and Cui, J and Jordan, KD and Duncan, MA (2010) Infrared spectroscopy of small protonated water clusters, H +(H2O)n (n = 2-5): Isomers, argon tagging, and deuteration. Journal of Physical Chemistry A, 114 (13). 4570 - 4579. ISSN 1089-5639
document_url: http://d-scholarship-dev.library.pitt.edu/16165/1/licence.txt