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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/16336

Title: Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity
Authors: Shojaei, S.H.Reza
Vandenbussche, Jelle
Deleuze, M. S.
Bultinck, Patrick
Issue Date: 2013
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (35), p. 8388-8398
Abstract: The results of experimental studies of the valence electronic structure of 1-butene by means of electron momentum spectroscopy (EMS) have been reinterpreted on the basis of molecular dynamical simulations in conjunction with the classical MM3 force field. The computed atomic trajectories demonstrate the importance of thermally induced nuclear dynamics in the electronic neutral ground state, in the form of significant deviations from stationary points on the potential energy surface and considerable variations of the C−C−C−C dihedral angle. These motions are found to have a considerable influence on the computed spectral bands and outer-valence electron momentum distributions. Euclidean distances between spherically averaged electron momentum densities confirm that thermally induced nuclear motions need to be fully taken into account for a consistent interpretation of the results of EMS experiments on conformationally flexible molecules.
URI: http://hdl.handle.net/1942/16336
DOI: 10.1021/jp405122p
ISI #: 000330145200007
ISSN: 1089-5639
Category: A1
Type: Journal Contribution
Validation: ecoom, 2015
Appears in Collections: Research publications

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