1996/11/15 by M. Benmerrouche, Nimai C. Mukhopadhyay, J. -F. Zhang +2 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #High-Energy Particle Collisions Research #Particle physics theoretical and experimental studies #Quantum Chromodynamics and Particle Interactions #Surface and Thin Film Phenomena #hep-ph #nucl-th
paper · pdf · doi:10.1103/physrevlett.77.4716
published as Phys.Rev.Lett. 77 (1996) 4716-4719 · 12 pages, two figures; to be published in Phys. Rev. Lett
arxiv created 1996/11/15 · openalex publication_date 2005/01/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/02
The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. This method has been applied to the phthalocyanine molecule, describing in detail its electronic structure, and revealing the origin of controversial experimental features. It is illustrated in this thesis that the theoretical intepretation plays a fundamental role in the full understanding of experimental spectra of large and complex molecular systems. Soft x-ray spectroscopies and valence band photoelectron spectroscopies have proved to be powerful tools for isomer identification, in the study of newly synthesized fullerene molecules, the azafullerene C48N12 and the C50Cl10 molecule, as well as for the determination of the conformational changes in the polymeric chain of poly(ethylene oxide). The dynamics of the core excitation process, revealed by the vibrational fine structure of the absorption resonances, has been studied by means of density functional and transition state theory approaches.