Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity|
|Authors: ||Shojaei, S.H.Reza|
Deleuze, M. S.
|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.|
|ISI #: ||000330145200007|
|Type: ||Journal Contribution|
|Validation: ||ecoom, 2015|
|Appears in Collections: ||Research publications|
Files in This Item:
|N/A||3.77 MB||Adobe PDF|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.