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http://hdl.handle.net/1942/16336
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DC Field | Value | Language |
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dc.contributor.author | SHOJAEI KOHNEHSHAHRI, Reza | - |
dc.contributor.author | Vandenbussche, Jelle | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.contributor.author | Bultinck, Patrick | - |
dc.date.accessioned | 2014-02-14T08:31:03Z | - |
dc.date.available | 2014-02-14T08:31:03Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, 117 (35), p. 8388-8398 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/1942/16336 | - |
dc.description.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. | - |
dc.description.sponsorship | This work has been supported by the FWO_Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the "Bijzonder OnderzoeksFonds" of Hasselt University. The authors especially acknowledge financial support within the framework of a Research Program of the Research Foundation-Flanders (FWO_Vlaanderen; Project No. G.0350.09N, entitled From orbital imaging to quantum similarity in momentum space). | - |
dc.language.iso | en | - |
dc.rights | © 2013 American Chemical Society. | - |
dc.title | Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 8398 | - |
dc.identifier.issue | 35 | - |
dc.identifier.spage | 8388 | - |
dc.identifier.volume | 117 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1021/jp405122p | - |
dc.identifier.isi | 000330145200007 | - |
item.contributor | SHOJAEI KOHNEHSHAHRI, Reza | - |
item.contributor | Vandenbussche, Jelle | - |
item.contributor | DELEUZE, Michael | - |
item.contributor | Bultinck, Patrick | - |
item.validation | ecoom 2015 | - |
item.fullcitation | SHOJAEI KOHNEHSHAHRI, Reza; Vandenbussche, Jelle; DELEUZE, Michael & Bultinck, Patrick (2013) Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity. In: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (35), p. 8388-8398. | - |
item.accessRights | Restricted Access | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 1089-5639 | - |
crisitem.journal.eissn | 1520-5215 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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p113.pdf Restricted Access | 3.77 MB | Adobe PDF | View/Open Request a copy |
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