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Title: C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations

Abstract

Core shell excitation spectra of aniline at the carbon and nitrogen 1s edges have been obtained by inner-shell electron energy-loss spectroscopy recorded under scattering conditions where electric dipolar conditions dominate, with higher resolution than in the previous studies. They are interpreted with the aid of ab initio configuration interaction calculations. The spectrum at the C 1s edge is dominated by an intense {pi}{sup *} band. The calculated chemical shift due to the different chemical environment at the carbon 1s edge calculated is in agreement with the experimental observations within a few tenths of an eV. The transition energies of the most intense bands in the C 1s excitation spectrum are discussed at different levels of calculations. In the nitrogen 1s excitation spectrum the most intense bands are due to Rydberg-valence transitions involving the {sigma}{sup *}-type molecular orbitals, in agreement with the experiment. This assignment is different from that of extended Hueckel molecular orbital calculations. The geometries of the core excited states have been calculated and compared to their equivalent core molecules and benzene.

Authors:
; ; ; ; ;  [1];  [2];  [2];  [3]
  1. Laboratoire de Physique des Lasers, Atomes et Molecules (PhLAM), UMR CNRS 8523, Centre d'Etudes et de Recherches Lasers et Applications (CERLA, FR CNRS 2416), Universite des Sciences et Technologies de Lille, F-59655 Villeneuve d'Ascq Cedex (France)
  2. (France)
  3. (Belgium)
Publication Date:
OSTI Identifier:
20982537
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.75.052719; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ANILINE; APPROXIMATIONS; BENZENE; CARBON; CONFIGURATION INTERACTION; ELECTRON-MOLECULE COLLISIONS; ELECTRONS; ENERGY-LOSS SPECTROSCOPY; EV RANGE; EXCITATION; INNER-SHELL EXCITATION; MOLECULAR ORBITAL METHOD; MOLECULES; NITROGEN; RESOLUTION; RYDBERG STATES; SCATTERING; SIGMA MINUS PARTICLES; SPECTRA

Citation Formats

Duflot, D., Flament, J.-P., Giuliani, A., Heinesch, J., Grogna, M., Hubin-Franskin, M.-J., DISCO Beamline, SOLEIL Synchrotron, BP 48, L'Orme des Merisiers, 91192 Gif-sur-Yvette Cedex, Cepia, Institut National de la Recherche Agronomique, BP 71627, 44316 Nantes Cedex 3, and Laboratoire de Spectroscopie d'Electrons diffuses, Universite de Liege, Institut de Chimie B6c, B-4000 Liege 1. C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.052719.
Duflot, D., Flament, J.-P., Giuliani, A., Heinesch, J., Grogna, M., Hubin-Franskin, M.-J., DISCO Beamline, SOLEIL Synchrotron, BP 48, L'Orme des Merisiers, 91192 Gif-sur-Yvette Cedex, Cepia, Institut National de la Recherche Agronomique, BP 71627, 44316 Nantes Cedex 3, & Laboratoire de Spectroscopie d'Electrons diffuses, Universite de Liege, Institut de Chimie B6c, B-4000 Liege 1. C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations. United States. doi:10.1103/PHYSREVA.75.052719.
Duflot, D., Flament, J.-P., Giuliani, A., Heinesch, J., Grogna, M., Hubin-Franskin, M.-J., DISCO Beamline, SOLEIL Synchrotron, BP 48, L'Orme des Merisiers, 91192 Gif-sur-Yvette Cedex, Cepia, Institut National de la Recherche Agronomique, BP 71627, 44316 Nantes Cedex 3, and Laboratoire de Spectroscopie d'Electrons diffuses, Universite de Liege, Institut de Chimie B6c, B-4000 Liege 1. Tue . "C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations". United States. doi:10.1103/PHYSREVA.75.052719.
@article{osti_20982537,
title = {C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations},
author = {Duflot, D. and Flament, J.-P. and Giuliani, A. and Heinesch, J. and Grogna, M. and Hubin-Franskin, M.-J. and DISCO Beamline, SOLEIL Synchrotron, BP 48, L'Orme des Merisiers, 91192 Gif-sur-Yvette Cedex and Cepia, Institut National de la Recherche Agronomique, BP 71627, 44316 Nantes Cedex 3 and Laboratoire de Spectroscopie d'Electrons diffuses, Universite de Liege, Institut de Chimie B6c, B-4000 Liege 1},
abstractNote = {Core shell excitation spectra of aniline at the carbon and nitrogen 1s edges have been obtained by inner-shell electron energy-loss spectroscopy recorded under scattering conditions where electric dipolar conditions dominate, with higher resolution than in the previous studies. They are interpreted with the aid of ab initio configuration interaction calculations. The spectrum at the C 1s edge is dominated by an intense {pi}{sup *} band. The calculated chemical shift due to the different chemical environment at the carbon 1s edge calculated is in agreement with the experimental observations within a few tenths of an eV. The transition energies of the most intense bands in the C 1s excitation spectrum are discussed at different levels of calculations. In the nitrogen 1s excitation spectrum the most intense bands are due to Rydberg-valence transitions involving the {sigma}{sup *}-type molecular orbitals, in agreement with the experiment. This assignment is different from that of extended Hueckel molecular orbital calculations. The geometries of the core excited states have been calculated and compared to their equivalent core molecules and benzene.},
doi = {10.1103/PHYSREVA.75.052719},
journal = {Physical Review. A},
number = 5,
volume = 75,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2007},
month = {Tue May 15 00:00:00 EDT 2007}
}