Publication: Geometries and energetics of methanol-ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study

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Title	Geometries and energetics of methanol-ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study
Authors/Editors*	Liu Y (Liu, Y.), Consta S (Consta, S.), Ogeer F (Ogeer, F.), Shi YJ (Shi, Y. J.), Lipson RH (Lipson, R. H.)
Where published*	CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
How published*	Journal
Year*	2007
Volume	85
Number	10
Pages	843-852
Publisher
Keywords	energetic stability of clusters, density functional theory
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Abstract	Hydrogen-bonded clusters, formed above liquid methanol (Me) and ethanol (Et) mixtures of various compositions, were entrained in a supersonic jet and probed using 118 nm vacuum ultraviolet (VUV) laser single-photon ionization/time-of-flight mass spectrometry. The spectra are dominated by protonated cluster ions, formed by ionizing hydrogen-bonded MemEtn neutrals, m = 0-4, n = 0-3, and m + n = 2-5. The structures and energetics of the neutral and ionic species were investigated using both the all-atom optimized potential for liquid state, OPLS-AA, and the density functional (DFT) calculations. The energetic factors affecting the observed cluster distributions were examined. Calculations indicate that the large change in binding energy going from trimer to tetramer can be attributed more to pair-wise interactions than to cooperativity effects.