| Autor: |
Shojaei SH; Research Group of Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek, Belgium., Vandenbussche J, Deleuze MS, Bultinck P |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2013 Sep 05; Vol. 117 (35), pp. 8388-98. Date of Electronic Publication: 2013 Aug 22. |
| DOI: |
10.1021/jp405122p |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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