Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity

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...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (35), p.8388-8398
Hauptverfasser:	Shojaei, S. H. Reza, Vandenbussche, Jelle, Deleuze, Michael S, Bultinck, Patrick
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Computation Density Density-functional theory Deviation Electronic structure of atoms, molecules and their ions: theory Electronics EMS Exact sciences and technology Ground state Molecular dynamics Molecular properties and interactions with photons Nuclear physics Photoelectron spectra Physics Radioactive decay and in-beam spectroscopy Spectroscopy β decay double β decay electron and muon capture
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