title: Photoelectron and electron momentum spectroscopy of tetrahydrofuran from a molecular dynamical perspective.
abstract: The results of experimental studies of the valence electronic structure of tetrahydrofuran employing He I photoelectron spectroscopy as well as Electron Momentum Spectroscopy (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.
authors: Research Group of Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek, Belgium.
authors: S H Reza
authors: SH
authors: Shojaei
authors: Filippo
authors: F
authors: Morini
authors: Michael S
authors: MS
authors: Deleuze
mesh_terms: D004583:Electrons; D056004:Molecular Dynamics Simulation; D013057:Spectrum Analysis / Q000379:methods*