Liu, Y. and Consta, S. and Ogeer, F. and Shi, Y. J. and Lipson, R. H. (2007) Geometries and energetics of methanol–ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study. Canadian Journal of Chemistry, 85 (10). pp. 843-852. ISSN 0008-4042 http://resolver.caltech.edu/CaltechAUTHORS:LIUcjc07
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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.
|Additional Information:||© 2007 NRC Canada. Reprinted with permission. Received 13 June 2007. Accepted 15 August 2007. Published on the NRC Research Press Web site at canjchem.nrc.ca on 13 September 2007. The authors acknowledge the financial support of the Natural Sciences and Engineering Research Council of Canada (NSERC) and Shared Hierarchical Academic Research Computing Network (SHARCNET) at UWO. One of us (S.C.) is grateful for funding through a Premier's Research Excellence Award. This article is part of a Special Issue dedicated to Professor G. Michael Bancroft.|
|Subject Keywords:||alcohol clusters, cluster formation, DFT calculations, mass spectrometry, vacuum ultraviolet laser|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||30 Dec 2007|
|Last Modified:||26 Dec 2012 09:48|
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