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Title: | Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective | Authors: | SHOJAEI KOHNEHSHAHRI, Reza MORINI, Filippo DELEUZE, Michael |
Issue Date: | 2013 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/14993 | ISSN: | 1089-5639 | e-ISSN: | 1520-5215 | DOI: | 10.1021/jp310722a | ISI #: | 000315979400006 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2014 |
Appears in Collections: | Research publications |
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