dc.creator Herbert, John M. en_US dc.date.accessioned 2008-01-12T12:55:04Z dc.date.available 2008-01-12T12:55:04Z dc.date.issued 2006 en_US dc.identifier 2006-WJ-05 en_US dc.identifier.uri http://hdl.handle.net/1811/30729 dc.description Author Institution: Department of Chemistry, The Ohio State University,; Columbus, OH 43210 en_US dc.description.abstract {\em Ab initio\/} molecular dynamics methods are used to simulate photoelectron spectra of small water cluster anions, $(\mbox{H}_2\mbox{O})_n^-$, including the effects of thermal fluctuations in the geometry of the cluster. Even at temperatures well below 300 K, such fluctuations can significantly alter the vertical electron binding energy (VEBE), and the maximum in the photoelectron intensity distribution typically does not coincide with the VEBE calculated at the minimum-energy geometry. This thermal shift in VEBE can be comparable to, or even large than, the effects of high-level treatments of electron correlation. Simulated photoelectron spectra of $(\mbox{H}_2\mbox{O})_4^-$ are in quantitative agreement with experiment for molecular dynamics simulations in the range of 150--200 K, and indicate that the experiments probably do not sample a thermodynamic distribution of cluster anions. en_US dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title SIMULATING THE PHOTOELECTRON SPECTRA OF HYDRATED-ELECTRON CLUSTERS USING AB INITIO MOLECULAR DYNAMICS en_US dc.type article en_US
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