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Chemical Physics Letters, Vol.382, No.3-4, 217-225, 2003
Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-dominant molecular orbitals in the outer valence shell
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 phi = 0degrees and 10degrees, respectively, in order to reveal information of the s- and p-electron dominant characteristics in these molecular orbitals. The wave-functions 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. (C) 2003 Elsevier B.V. All rights reserved.