Electron momentum spectroscopy of sulphurhexafluoride |
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Authors: | E. Weigold Y. Zheng |
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Affiliation: | Electronic Structure of Materials Centre, The Flinders University of South Australia, Bedford Park, S.A. 5042, Australia Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, W-3300 Braunschweig, Germany |
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Abstract: | The SF6 molecule has been studied using high-resolution electron momentum spectroscopy [EMS], at a total energy of 1200 eV and using non-coplanar symmetric kinematics. Binding-energy spectra ranging up to 62 eV were measured at out of plane azimuthal angles from 0° to 28°, and in the outer-valence region from 0° to 34°, corresponding to target electron momenta from about 0.1–2.8 au. The binding-energy spectra and electron momentum distributions obtained for the valence orbitals are compared with the results of Green function calculations for the ionization energies and their corresponding pole strengths and the spherically averaged momentum distributions obtained from the SCF wavefunction on which the Green function calculations are based. The SCF basis includes d components on both S and F atoms. In the outer-valence region, where the one-particle picture holds for the ionization process, there is very good agreement between the theoretical energies and pole strengths and the measured ones, but the orbital momentum distributions are given poorly by the SCF wavefunctions. The measured momentum distributions are significantly higher at low momentum (< 1 au), particularly for the 1t2u and 3eg orbitals. In the inner-valence region a substantial splitting of the lines occurs, which is only predicted in a qualitative way. The SCF momentum distribution for the 2eg orbital is in poor agreement with the data, whereas that of the 3t1u orbital is in very good agreement with the measurements. |
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