Comparative Ab initio analysis of valence XPS data for acenes and paraphenyl oligomers: Application of the molecular-orbital intensity model |
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| Authors: | JP Boutique J Riga JJ Verbist J Delhalle JG Fripiat |
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| Institution: | 1. Laboratoire de Spectroscopie Electronique, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61 B-5000 NamurBelgium;2. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61 B-5000 NamurBelgium |
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| Abstract: | The electronic structures of acenes and paraphenyls are approached by ab initio calculations and XPS valence data. Particular attention is drawn to the molecular-orbital intensity model, which proves to be a quite successful means of following the evolution of all the valence orbitals as a function of system size. |
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