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

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The 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 or= 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.


Original languageEnglish
Pages (from-to)8344-8351
Number of pages8
JournalThe Journal of Physical Chemistry A
Issue number34
Publication statusPublished - 30 Aug 2007