Trans-N2F2 and cis-N2F2: A green's function calculation on their photoelectron spectra |
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| Authors: | W Von Niessen WP Kraemer LS Cederbaum |
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| Institution: | Lehrstuhl für Theoretische Chemie, Technische Universität München, D-8 Munich 2, Germany;Max-Planck-Institut für Physik and Astrophysik, D-8 Munich 40, Germany;Fakultät für Physik Universität Freiburg, D-78 Freiburg, Germany |
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| Abstract: | The vertical valence ionization potentials of trans-N2F2 and cis-N2F2 have been computed by a many-body Green function method. For trans-N2F2 the agreement with experiment is very satisfactory in general and the calculations permit an analysis and assignment of the experimental photoelectron spectrum. The ionization potentials of cis-N2F2 are predictions. The ordering of the ionization potential is for trans-N2F2 5ag(n+), 2au(π), 4bu(n?), 4ag, 1bg(π), 1au(π), 3bu, 3ag, 2bu and for cis-N2F2 4b2 (n?), 2b1 (π) + 5a1(n+), 3b2, 1a2 (π), 1b1(π), 4a1, 3a1, 2b2, n+ and n? denote lone pairs on the N atoms except for the 4bu(n?) orbital which has the largest contribution from the F atoms. |
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