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Infrared Photodissociation Spectroscopy of Na(NH3)n Clusters: Probing the Solvent Coordination

By Tom E. Salter, Victor Mikhailov and Andrew M. Ellis

Abstract

This paper was published as Journal of Physical Chemistry A, 2007, 111 (34), pp. 8344–8351. Copyright © 2007 American Chemical Society. It is available from http://pubs.acs.org/doi/abs/10.1021/jp073637e. Doi: 10.1021/jp073637eMetadata only entryThe first mass-selective vibrational spectra have been recorded for Na(NH3)n clusters. Infrared spectra have been obtained for n = 3−8 in the N−H stretching region. The spectroscopic work has been supported by ab initio calculations carried out at both the DFT(B3LYP) and MP2 levels, using a 6-311++G(d,p) basis set. The calculations reveal that the lowest energy isomer for n ≤ 6 consists of a single solvation shell for the NH3 molecules, although in the case of n = 5 and 6 there are two-shell isomers that are reasonably close in energy to the single-shell global potential energy minimum. The infrared spectra concur with the ab initio predictions, showing similar spectra for the n = 3−6 clusters but a marked change for n = 7 and 8. The change in spectroscopic features for n ≥ 7 is indicative of molecules entering a second solvation shell, i.e., the inner solvation shell around the sodium atom can accommodate a maximum of six NH3 molecules

Publisher: American Chemical Society
Year: 2007
DOI identifier: 10.1021/jp073637e
OAI identifier: oai:lra.le.ac.uk:2381/8494
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