Please use this identifier to cite or link to this item: http://hdl.handle.net/2381/13285
Title: Structures of small Li(NH3)n and Li(NH3)n+ clusters (n = 1-5): evidence from combined photoionization efficiency measurements and ab initio calculations.
Authors: Salter, TE
Ellis, AM
First Published: 14-Jun-2007
Citation: J PHYS CHEM A, 2007, 111 (23), pp. 4922-4926
Abstract: Photoionization threshold measurements have been carried out for small Li(NH3)n clusters (n = 1-5) and have been combined with ab initio calculations to determine structural information. The calculated adiabatic ionization energy for the lowest-energy isomer of each cluster is found to be in excellent agreement with the corresponding experimental photoionization threshold, providing evidence that the calculated structures are correct. The combination of the photoionization efficiency curve and the calculated adiabatic ionization energies also confirms the tentative assignment of the infrared spectrum of Li(NH3)4 reported by Salter and co-workers (J. Chem. Phys. 2006, 125, 34302); i.e., the 3 + 1 isomer does not contribute and the spectrum is due solely to the 4 + 0 isomer. The findings are consistent with an inner solvation shell that can hold a maximum of four ammonia molecules around the central lithium atom.
DOI Link: 10.1021/jp071622a
ISSN: 1089-5639
Links: http://hdl.handle.net/2381/13285
Type: Journal Article
Appears in Collections:Published Articles, Dept. of Chemistry

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