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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14993

Title: Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective
Authors: Shojaei, S.H.Reza
Morini, Filippo
Deleuze, Michael S.
Issue Date: 2013
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (9), p. 1918-1929
Abstract: The results of experimental studies of the valence electronic structure of tetrahydrofuran employing He I photo- electron spectroscopy as well as Electron Momentum Spectrosco- py (EMS) have been reinterpreted on the basis of Molecular Dynamical simulations employing the classical MM3 force field and large-scale quantum mechanical simulations employing Born− Oppenheimer Molecular Dynamics in conjunction with the dispersion corrected ωB97XD exchange-correlation functional. Analysis of the produced atomic trajectories demonstrates the importance of thermal deviations from the lowest energy path for pseudorotation, in the form of considerable variations of the ring- puckering amplitude. These deviations are found to have a significant influence on several outer-valence electron momentum distributions, as well as on the He I photoelectron spectrum.
URI: http://hdl.handle.net/1942/14993
DOI: 10.1021/jp310722a
ISI #: 000315979400006
ISSN: 1089-5639
Category: A1
Type: Journal Contribution
Validation: ecoom, 2014
Appears in Collections: Research publications

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