TY - JOUR
T1 - Exploring the electronic structure of 2,6-stelladione from momentum space I
T2 - the p-dominant molecular orbitals in the outer valence shell
AU - Wang, Feng
AU - Brunger, Michael J.
AU - McCarthy, Ian E.
AU - Winkler, David
PY - 2003/12/5
Y1 - 2003/12/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0345293324&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2003.09.151
DO - 10.1016/j.cplett.2003.09.151
M3 - Article
AN - SCOPUS:0345293324
VL - 382
SP - 217
EP - 225
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -