eprintid: 16073
rev_number: 18
userid: 1291
dir: disk0/00/01/60/73
datestamp: 2012-10-29 21:23:45
lastmod: 2018-10-27 13:55:26
status_changed: 2012-10-29 21:23:45
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Diken, EG
creators_name: Hammer, NI
creators_name: Johnson, MA
creators_name: Christie, RA
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: 
creators_id: 
creators_id: JORDAN
title: Mid-infrared characterization of the NH <inf>4</inf><sup>+</sup> · (H <inf>2</inf> O)n clusters in the neighborhood of the n=20 "magic" number
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: Vibrational predissociation spectra are reported for size-selected N H4+ middot; (H2 O)n clusters (n=5-22) in the 2500-3900 cm-1 region. We concentrate on the sharp free OH stretching bands to deduce the local H-bonding configurations of water molecules on the cluster surface. As in the spectra of the protonated water clusters, the free OH bands in N H4+ middot; (H2 O)n evolve from a quartet at small sizes (n<7), to a doublet around n=9, and then to a single peak at the n=20 magic number cluster, before the doublet re-emerges at larger sizes. This spectral simplification at the magic number cluster mirrors that found earlier in the H+ middot; (H2 O)n clusters. We characterize the likely structures at play for the n=19 and 20 clusters with electronic structure calculations. The most stable form of the n=20 cluster is predicted to have a surface-solvated N H4+ ion that lies considerably lower in energy than isomers with the N H4+ in the interior. © 2005 American Institute of Physics.
date: 2005-11-08
date_type: published
publication: Journal of Chemical Physics
volume: 123
number: 16
refereed: TRUE
issn: 0021-9606
centers: cen_other_molecularmatsim
id_number: 10.1063/1.2074487
pmid: 16268699
citation:   Diken, EG and Hammer, NI and Johnson, MA and Christie, RA and Jordan, KD  (2005) Mid-infrared characterization of the NH <inf>4</inf><sup>+</sup> · (H <inf>2</inf> O)n clusters in the neighborhood of the n=20 "magic" number.  Journal of Chemical Physics, 123 (16).   ISSN 0021-9606     
document_url: http://d-scholarship-dev.library.pitt.edu/16073/1/licence.txt