Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-dominant molecular orbitals in the outer valence shell

Feng Wang, Michael J. Brunger, Ian E. McCarthy, David Winkler

Research output: Contribution to journalArticleOther

16 Citations (Scopus)

Abstract

The p-electron dominant contributions to the outer valence shell of 2,6-stelladione (C8H8O2) are analyzed using binding energy spectra and the orbital momentum distributions obtained by experimental and theoretical electron momentum spectroscopy. The binding energy spectra are given for azimuthal angles φ=0° and 10°, respectively, in order to reveal information of the s- and p-electron dominant characteristics in these molecular orbitals. The wavefunctions in configuration space are directly mapped into momentum space using the plane wave impulse approximation. This work focuses on the interpretation of the electronic structural information and bonding mechanism of the molecule in momentum space. In particular, p-electron dominant contributions of the strained organic compound are used to support our findings. 

Original languageEnglish
Pages (from-to)217-225
Number of pages9
JournalChemical Physics Letters
Volume382
Issue number3-4
DOIs
Publication statusPublished - 5 Dec 2003
Externally publishedYes

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