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|Title: ||Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective|
|Authors: ||Shojaei, S.H.Reza|
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.|
|ISI #: ||000315979400006|
|Type: ||Journal Contribution|
|Validation: ||ecoom, 2014|
|Appears in Collections: ||Research publications|
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