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

D. A. Winkler, M. T. Michalewicz, F Wang, M. J. Brunger

Research output: Contribution to journalArticleOther

10 Citations (Scopus)

Abstract

The technique of electron momentum spectroscopy has been employed to measure orbital momentum distributions for the complete valence electronic structure of ethylene oxide (C2H4O). The corresponding theoretical MDs were calculated using a plane wave impulse approximation model for the reaction mechanism and density functional theory for the wavefunction. Seven basis sets, at the local density approximation level and, additionally, one further that incorporated nonlocal correlation functional corrections, were studied. A critical comparison between the experimental and theoretical MDs allows us to determine the `optimum' wavefunction from our basis sets. This wavefunction is then used to derive ethylene oxide's chemically interesting molecular properties, which are subsequently compared with the results of other workers.

Original languageEnglish
Pages (from-to)3239-3253
Number of pages15
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume32
Issue number13
DOIs
Publication statusPublished - 14 Jul 1999
Externally publishedYes

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