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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

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

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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.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Diken, EG
Hammer, NI
Johnson, MA
Christie, RA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 8 November 2005
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 123
Number: 16
DOI or Unique Handle: 10.1063/1.2074487
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 16268699
Date Deposited: 29 Oct 2012 21:23
Last Modified: 27 Oct 2018 13:55


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