Ab electron momentum spectroscopy and density functional theory investigation into the complete valence electronic structure of ethylene oxide

The technique of electron momentum spectroscopy has been employed to measur e orbital momentum distributions for the complete valence electronic struct ure of ethylene oxide (C2H4O). The corresponding theoretical MDs were:calcu lated using a plane wave impulse approximation model for the reaction mecha nism and density functional theory for the wavefunction. Seven basis sets, at the local density approximation level and, additionally, one further tha t incorporated nonlocal correlation functional: correction, were studied. A critical comparison between the experimental and theoretical MDs allows Us to determine the 'optimum' wavefunction from our basis sets. This wavefunc tion is then used to derive ethylene oxide's chemically interesting molecul ar properties, which are Subsequently compared with the results of other wo rkers.